Name | Description | Type | Package | Framework |
ABINITFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
AbstractAtomicDescriptor | Abstract atomic descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, | Class | org.openscience.cdk.qsar | CDK |
|
AbstractAWTDrawVisitor | Partial implementation of the IDrawVisitor interface for the AWT widget toolkit, allowing molecules to be rendered with toolkits based on | Class | org.openscience.cdk.renderer.visitor | CDK |
|
AbstractBondDescriptor | Abstract bond descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, | Class | org.openscience.cdk.qsar | CDK |
|
AbstractDifference | | Class | org.openscience.cdk.tools.diff.tree | CDK |
|
AbstractDifferenceList | Diff between two IChemObjects. | Class | org.openscience.cdk.tools.diff.tree | CDK |
|
AbstractGeneratorParameter | Abstract class to provide the base functionality for IGeneratorParameter implementations. | Class | org.openscience.cdk.renderer.generators.parameter | CDK |
|
AbstractMCS | Interface for all MCS algorithms. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
AbstractMCSAlgorithm | Interface for MCS search algorithm. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
AbstractReactionLabeller | | Class | org.openscience.cdk.smsd.labelling | CDK |
|
AbstractRenderer | The base class for all renderers, handling the core aspects of rendering such as the location of the model in 'model space' and the location on | Class | org.openscience.cdk.renderer | CDK |
|
AbstractSelection | An abstract selection of IChemObjects. | Class | org.openscience.cdk.renderer.selection | CDK |
|
AbstractSubGraph | Interface class for reporting only substructure searches. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
AbstractValidator | Abstract validator that does nothing but provide all the methods that the ValidatorInterface requires. | Class | org.openscience.cdk.validate | CDK |
|
Aces2Format | | Class | org.openscience.cdk.io.formats | CDK |
|
AcidicGroupCountDescriptor | Returns the number of acidic groups. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AdductFormula | Class defining an adduct object in a MolecularFormula. | Class | org.openscience.cdk.formula | CDK |
|
AdductFormula | Class defining an adduct object in a MolecularFormula. | Class | org.openscience.cdk.silent | CDK |
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AdductionLPMechanism | This mechanism adduct together two fragments. | Class | org.openscience.cdk.reaction.mechanism | CDK |
|
AdductionPBMechanism | This mechanism adduct together two fragments due to a double bond. | Class | org.openscience.cdk.reaction.mechanism | CDK |
|
AdductionProtonLPReaction | IReactionProcess which produces a protonation. | Class | org.openscience.cdk.reaction.type | CDK |
|
AdductionProtonPBReaction | IReactionProcess which produces a protonation to double bond. | Class | org.openscience.cdk.reaction.type | CDK |
|
AdductionSodiumLPReaction | IReactionProcess which produces an adduction of the Sodium. | Class | org.openscience.cdk.reaction.type | CDK |
|
ADFFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
AdjacencyMatrix | Calculator for a adjacency matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |
|
AlchemyFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
Algorithm | This class represents various algorithm type supported by SMSD. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
AliphaticAtom | This matcher any non-aromatic atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AliphaticSymbolAtom | This smarts atom matches aliphatic atom with element symbol specifiedSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AllRingsFinder | Finds the Set of all Rings. | Class | org.openscience.cdk.ringsearch | CDK |
|
AllRingsFinderMod | Finds the Set of all Rings. | Class | org.openscience.cdk.ringsearch | CDK |
|
ALOGPDescriptor | This class calculates ALOGP (Ghose-Crippen LogKow) and the Ghose-Crippen molar refractivity . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AminoAcid | A AminoAcid is Monomer which stores additional amino acid specific informations, like the N-terminus atom. | Class | org.openscience.cdk | CDK |
|
AminoAcid | A AminoAcid is Monomer which stores additional amino acid specific informations, like the N-terminus atom. | Class | org.openscience.cdk.silent | CDK |
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AminoAcidCountDescriptor | Class that returns the number of each amino acid in an atom container. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AminoAcidManipulator | Class with convenience methods that provide methods to manipulateAuthor:Egon WillighagenCreated on:2005-08-19 | Class | org.openscience.cdk.tools.manipulator | CDK |
|
AminoAcids | Tool that provides templates for the (natural) amino acids. | Class | org.openscience.cdk.templates | CDK |
|
AngularMomentum | This class is used to calculate angular momentum states. | Class | org.openscience.cdk.math.qm | CDK |
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AnyAtom | This matcher any Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AnyOrderQueryBond | This matches a bond of any orderSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
APolDescriptor | Sum of the atomic polarizabilities (including implicit hydrogens). | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AromaticAtom | This matcher any aromatic atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AromaticAtomsCountDescriptor | Class that returns the number of aromatic atoms in an atom container. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AromaticBondsCountDescriptor | This Class contains a method that returns the number of aromatic atoms in an AtomContainer. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AromaticityCalculator | | Class | org.openscience.cdk.aromaticity | CDK |
|
AromaticOrSingleQueryBond | This matches an aromatic or a single bond, used when no bond is specified between an atomSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AromaticQueryBond | This matches an aromatic bondSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AromaticSymbolAtom | This class matches aromatic atom with element symbol specified. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
ArrowElement | IRenderingElement for linear arrows. | Class | org.openscience.cdk.renderer.elements | CDK |
|
Association | Base class for storing interactions like hydrogen bonds and ionic interactions. | Class | org.openscience.cdk | CDK |
|
ASTAliphatic | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTAnyAtom | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTAromatic | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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ASTAtom | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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ASTAtomicMass | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTAtomicNumber | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTCharge | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTChirality | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTElement | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTExplicitAtom | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTExplicitConnectivity | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTExplicitHighAndBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTExplicitHighAndExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTGroup | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTHybrdizationNumber | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTImplicitHCount | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTImplicitHighAndBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTImplicitHighAndExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTLowAndBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTLowAndExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTNonCHHeavyAtom | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTNotBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTNotExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTOrBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTOrExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTPeriodicGroupNumber | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTPrimitiveAtomExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTReaction | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTRecursiveSmartsExpression | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTRingConnectivity | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTRingIdentifier | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTRingMembership | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTSimpleBond | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTSmallestRingSize | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTSmarts | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTStart | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTTotalConnectivity | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTTotalHCount | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
ASTValence | An AST node. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
|
Atom | Represents the idea of an chemical atom. | Class | org.openscience.cdk | CDK |
|
Atom | Represents the idea of an chemical atom. | Class | org.openscience.cdk.silent | CDK |
|
AtomContainer | Base class for all chemical objects that maintain a list of Atoms and ElectronContainers. | Class | org.openscience.cdk | CDK |
|
AtomContainer | Base class for all chemical objects that maintain a list of Atoms and ElectronContainers. | Class | org.openscience.cdk.silent | CDK |
|
AtomContainerAtomPermutor | This class iterates through all possible permutations of the atom order in a given atom container. | Class | org.openscience.cdk.graph | CDK |
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AtomContainerAtomPermutor | | Class | org.openscience.cdk.smsd.labelling | CDK |
|
AtomContainerBondPermutor | This class allows to iterate trough the set of all possible permutations of the bond order in a given atom container. | Class | org.openscience.cdk.graph | CDK |
|
AtomContainerBoundsGenerator | IGenerator that draws a rectangular around the IAtomContainer. | Class | org.openscience.cdk.renderer.generators | CDK |
|
AtomContainerComparator | Compares two IAtomContainers for order with the following criteria with decreasing priority: Compare molecular weight (heavy atoms only) | Class | org.openscience.cdk.tools.manipulator | CDK |
|
AtomContainerComparatorBy2DCenter | Compares two IAtomContainers based on their 2D position. | Class | org.openscience.cdk.tools.manipulator | CDK |
|
AtomContainerDiff | Compares two IAtomContainer classes. | Class | org.openscience.cdk.tools.diff | CDK |
|
AtomContainerManipulator | Class with convenience methods that provide methods to manipulate AtomContainer's. | Class | org.openscience.cdk.tools.manipulator | CDK |
|
AtomContainerPermutor | The permutation code here is based on a pseudo code example on a tutorial site created and maintained by Phillip P. | Class | org.openscience.cdk.graph | CDK |
|
AtomContainerPrinter | | Class | org.openscience.cdk.smsd.labelling | CDK |
|
AtomContainerRenderer | A general renderer for IAtomContainers. | Class | org.openscience.cdk.renderer | CDK |
|
AtomContainerSet | A set of AtomContainers. | Class | org.openscience.cdk | CDK |
|
AtomContainerSet | A set of AtomContainers. | Class | org.openscience.cdk.silent | CDK |
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AtomContainerSetManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
|
AtomCountDescriptor | IDescriptor based on the number of atoms of a certain element type. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
AtomDegreeDescriptor | This class returns the number of not-Hs substituents of an atom, also defined as "atom degree". | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
|
AtomDiff | Compares two IAtom classes. | Class | org.openscience.cdk.tools.diff | CDK |
|
AtomHybridizationDescriptor | This class returns the hybridization of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
|
AtomHybridizationVSEPRDescriptor | This class returns the hybridization of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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AtomicNumberAtom | This matches an atom using the atomic number. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
AtomicNumberDifferenceDescriptor | Describes the imbalance in atomic number of the IBond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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AtomicProperties | Provides atomic property values for descriptor calculations. | Class | org.openscience.cdk.tools | CDK |
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AtomMappingTools | | Class | org.openscience.cdk.isomorphism | CDK |
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AtomMassGenerator | IGenerator that can render mass number information of atoms. | Class | org.openscience.cdk.renderer.generators | CDK |
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AtomMassSymbolElement | Rendering element that shows the IAtom mass number information. | Class | org.openscience.cdk.renderer.elements | CDK |
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AtomMatcher | Interface for the AtomMatcher (atoms) in graph. | Interface | org.openscience.cdk.smsd.algorithm.matchers | CDK |
|
AtomNumberGenerator | | Class | org.openscience.cdk.renderer.generators | CDK |
|
AtomNumberGenerator .AtomColorer | The color scheme by which to color the atom numbers, if the AtomNumberGenerator. | Class | org.openscience.cdk.renderer.generators | CDK |
|
AtomNumberGenerator .AtomNumberTextColor | Color to draw the atom numbers with. | Class | org.openscience.cdk.renderer.generators | CDK |
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AtomNumberGenerator .ColorByType | Boolean to indicate of the AtomNumberGenerator. | Class | org.openscience.cdk.renderer.generators | CDK |
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AtomNumberGenerator .Offset | | Class | org.openscience.cdk.renderer.generators | CDK |
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AtomNumberGenerator .WillDrawAtomNumbers | Boolean parameter indicating if atom numbers should be drawn, allowing this feature to be disabled temporarily. | Class | org.openscience.cdk.renderer.generators | CDK |
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AtomParity | Represents the concept of an atom parity identifying the stereochemistry around an atom, given four neighbouring atoms. | Class | org.openscience.cdk | CDK |
|
AtomParity | Represents the concept of an atom parity identifying the stereochemistry around an atom, given four neighbouring atoms. | Class | org.openscience.cdk.silent | CDK |
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AtomPlacer | Methods for generating coordinates for atoms in various situations. | Class | org.openscience.cdk.layout | CDK |
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AtomPlacer3D | Place aliphatic chains with Z matrix method. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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AtomSignature | The signature for a molecule rooted at a particular A signature is a description of the connectivity of a molecule, in the form | Class | org.openscience.cdk.signature | CDK |
|
AtomSymbolElement | A text element with added information. | Class | org.openscience.cdk.renderer.elements | CDK |
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AtomTetrahedralLigandPlacer3D | A set of static utility classes for geometric calculations on Atoms. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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AtomTools | A set of static utility classes for geometric calculations on Atoms. | Class | org.openscience.cdk.geometry | CDK |
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AtomType | The base class for atom types. | Class | org.openscience.cdk | CDK |
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AtomType | The base class for atom types. | Class | org.openscience.cdk.silent | CDK |
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AtomTypeCharges | Assigns charges to atom types. | Class | org.openscience.cdk.charges | CDK |
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AtomTypeDiff | Compares two IAtomType classes. | Class | org.openscience.cdk.tools.diff | CDK |
|
AtomTypeFactory | General class for defining AtomTypes. | Class | org.openscience.cdk.config | CDK |
|
AtomTypeHandler | SAX Handler for the AtomTypeReader. | Class | org.openscience.cdk.config.atomtypes | CDK |
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AtomTypeHybridizationDifference | IDifference between two IAtomType. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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AtomTypeManipulator | Class with utilities for the AtomType class. | Class | org.openscience.cdk.tools.manipulator | CDK |
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AtomTypeMapper | An AtomTypeMapper allows the mapping of atom types between atom type schemes. | Class | org.openscience.cdk.atomtype.mapper | CDK |
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AtomTypeReader | XML Reader for the CDKBasedAtomTypeConfigurator. | Class | org.openscience.cdk.config.atomtypes | CDK |
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AtomTypeTools | AtomTypeTools is a helper class for assigning atom types to an atom. | Class | org.openscience.cdk.tools | CDK |
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AtomValenceDescriptor | This class returns the valence of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
|
AtomValenceTool | This class returns the valence of an atom. | Class | org.openscience.cdk.qsar | CDK |
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AttachedGroup | Holds data on a specific functional group or substituent. | Class | org.openscience.cdk.iupac.parser | CDK |
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AutocorrelationDescriptorCharge | This class calculates ATS autocorrelation descriptor, where the weight equalAuthor:FedericoBelongs to the set:qsar-descriptorsCreated on:2007-02-27 | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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AutocorrelationDescriptorMass | This class calculates ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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AutocorrelationDescriptorPolarizability | This class calculates ATS autocorrelation descriptor, where the weight equalAuthor:FedericoBelongs to the set:qsar-descriptorsCreated on:2007-03-01 | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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AverageBondLengthCalculator | Utility class for calculating the average bond length for various IChemObject subtypes : IReaction, IMoleculeSet, IChemModel, and IReactionSet. | Class | org.openscience.cdk.renderer | CDK |
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AWTDrawVisitor | widget toolkit, allowing molecules to be rendered with toolkits based on AWT, like the Java reference graphics platform Swing. | Class | org.openscience.cdk.renderer.visitor | CDK |
|
AWTFontManager | AWT-specific font manager. | Class | org.openscience.cdk.renderer.font | CDK |
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BadMatrixFormatException | | Class | org.openscience.cdk.graph.invariant.exception | CDK |
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BasicAtomGenerator | Generates basic IRenderingElements for atoms in an atom container. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .AtomColor | This color is overwritten by the IAtomColorer. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .AtomColorer | IAtomColorer used to draw elements. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .AtomRadius | Magic number with unknown units that defines the radius around an atom, e. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .ColorByType | | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .CompactAtom | Boolean parameters that will cause atoms to be drawn as filled shapes when set to true. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .CompactShape | Shape to be used when drawing atoms in compact mode, as defined by the BasicAtomGenerator. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .KekuleStructure | Determines whether structures should be drawn as Kekule structures, thus giving each carbon element explicitly, instead of not displaying the | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .Shape | When atoms are selected or in compact mode, they will be covered by a shape determined by this enumeration. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .ShowEndCarbons | Boolean parameters that will show carbons with only one (non-hydrogen) neighbor to be drawn with an element symbol. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicAtomGenerator .ShowExplicitHydrogens | Boolean property that triggers explicit hydrogens to be drawn if set to true. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator | Generator for elements from bonds. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .BondDistance | The gap between double and triple bond lines on the screen. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .BondLength | The length on the screen of a typical bond. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .BondWidth | The width on screen of a bond. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .DefaultBondColor | The color to draw bonds if not other color is given. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .TowardsRingCenterProportion | The proportion to move in towards the ring center. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicBondGenerator .WedgeWidth | The width on screen of the fat end of a wedge bond. | Class | org.openscience.cdk.renderer.generators | CDK |
|
BasicGenerator | Combination generator for basic drawing of molecules. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicGroupCountDescriptor | Returns the number of basic groups. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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BasicSceneGenerator | This generator does not create any elements, but acts as a holding place for various generator parameters used by most drawings, such as the zoom, | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .ArrowHeadWidth | The width of the head of arrows. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .BackgroundColor | The background color of the drawn image. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .FitToScreen | If true, the scale is set such that the diagram fills the whole screen. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .FontName | Font to use for text. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .ForegroundColor | The foreground color, with which objects are drawn. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .Margin | Area on each of the four margins to keep empty. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .Scale | The scale is the factor to multiply model coordinates by to convert the coordinates to screen space coordinate, such that the entire structure | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .ShowMoleculeTitle | Determines if the molecule's title is depicted. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .ShowTooltip | Determines if tooltips are to be shown. | Class | org.openscience.cdk.renderer.generators | CDK |
|
BasicSceneGenerator .UseAntiAliasing | If set to true, uses anti-aliasing for drawing. | Class | org.openscience.cdk.renderer.generators | CDK |
|
BasicSceneGenerator .UsedFontStyle | The font style to use for text. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicSceneGenerator .ZoomFactor | The zoom factor which is a user oriented parameter allowing the user to zoom in on parts of the molecule. | Class | org.openscience.cdk.renderer.generators | CDK |
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BasicValidator | Validator which tests a number of basic chemical semantics. | Class | org.openscience.cdk.validate | CDK |
|
BCUTDescriptor | Eigenvalue based descriptor noted for its utility in chemical diversity. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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BFSShortestPath | Utility class that finds the shortest bond path between two atoms using a breadth first search. | Class | org.openscience.cdk.graph | CDK |
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BGFFormat | | Class | org.openscience.cdk.io.formats | CDK |
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BiconnectivityInspector | Finds the biconnected components of a graph. | Class | org.openscience.cdk.graph | CDK |
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BinaryTree | Class to construct a Binary tree for McGregor search. | Class | org.openscience.cdk.smsd.helper | CDK |
|
BioPolymer | A BioPolymer is a subclass of a Polymer which is supposed to store additional informations about the Polymer which are connected to BioPolymers. | Class | org.openscience.cdk | CDK |
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BioPolymer | A BioPolymer is a subclass of a Polymer which is supposed to store additional informations about the Polymer which are connected to BioPolymers. | Class | org.openscience.cdk.silent | CDK |
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BKKCKCF | This class implements Bron-Kerbosch clique detection algorithm as it is described in [F. | Class | org.openscience.cdk.smsd.algorithm.mcsplus | CDK |
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Bond | considered to be a number of electrons connecting two or more of atoms. | Class | org.openscience.cdk | CDK |
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Bond | considered to be a number of electrons connecting two or more of atoms. | Class | org.openscience.cdk.silent | CDK |
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BondCountDescriptor | IDescriptor based on the number of bonds of a certain bond order. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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BondDiff | Compares two IBond classes. | Class | org.openscience.cdk.tools.diff | CDK |
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BondEnergies | Class that stores bond breaking/formation energy between two atoms. | Class | org.openscience.cdk.smsd.tools | CDK |
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BondEnergy | Helper class defining the energy for a bond type. | Class | org.openscience.cdk.smsd.helper | CDK |
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BondManipulator | Class with convenience methods that provide methods to manipulate AtomContainer's. | Class | org.openscience.cdk.tools.manipulator | CDK |
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BondMatcher | Interface for the BondMatcher (bonds) in graph. | Interface | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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BondOrderDifference | IDifference between two IBond. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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BondPartialPiChargeDescriptor | The calculation of bond-pi Partial charge is calculated determining the difference the Partial Pi Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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BondPartialSigmaChargeDescriptor | The calculation of bond-sigma Partial charge is calculated determining the difference the Partial Sigma Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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BondPartialTChargeDescriptor | The calculation of bond total Partial charge is calculated determining the difference the Partial Total Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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BondSigmaElectronegativityDescriptor | The calculation of bond-Polarizability is calculated determining the difference the Sigma electronegativity on atoms A and B of a bond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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BondsToAtomDescriptor | This class returns the number of bonds on the shortest path between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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BondTools | A set of static utility classes for geometric calculations on IBonds. | Class | org.openscience.cdk.geometry | CDK |
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BooleanArrayDifference | Difference between two boolean[]'s. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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BooleanDifference | IDifference between two Booleans. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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BooleanIOSetting | An class for a reader setting which must be of type String. | Class | org.openscience.cdk.io.setting | CDK |
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BooleanResult | Object that provides access to the calculated descriptor value. | Class | org.openscience.cdk.qsar.result | CDK |
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BooleanResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
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BoundsCalculator | Utility class for calculating the 2D bounding rectangles (bounds) of various IChemObject subtypes - IChemModel, IReactionSet, IReaction, | Class | org.openscience.cdk.renderer | CDK |
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BoundsGenerator | Produce a bounding rectangle for various chem objects. | Class | org.openscience.cdk.renderer.generators | CDK |
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BoundsGenerator .BoundsColor | The color of the box drawn at the bounds of a molecule, molecule set, or reaction. | Class | org.openscience.cdk.renderer.generators | CDK |
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BPolDescriptor | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) with polarizabilities taken from | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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BremserOneSphereHOSECodePredictor | | Class | org.openscience.cdk.tools | CDK |
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BSFormat | | Class | org.openscience.cdk.io.formats | CDK |
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Bspt | BSP-Tree stands for Binary Space Partitioning Tree. | Class | org.openscience.cdk.graph.rebond | CDK |
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Bspt .Tuple | | Interface | org.openscience.cdk.graph.rebond | CDK |
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CacaoCartesianFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CacaoInternalFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CACheFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CanonicalLabeler | Canonically labels an atom container implementing the algorithm published in David Weininger et. | Class | org.openscience.cdk.graph.invariant | CDK |
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CanonicalLabellingAdaptor | | Class | org.openscience.cdk.smsd.labelling | CDK |
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CarbonTypesDescriptor | Topological descriptor characterizing the carbon connectivity. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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CarbonylEliminationReaction | IReactionProcess which participate mass spectrum process. | Class | org.openscience.cdk.reaction.type | CDK |
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CASNumber | Tools to work with CAS registry numbers. | Class | org.openscience.cdk.index | CDK |
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CDK | Helper class to provide general information about this CDK library. | Class | org.openscience.cdk | CDK |
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CDK | Helper class to provide a Java API to the CDK OWL ontology, following the design of similar namespace classes in the Jena library, like RDF. | Class | org.openscience.cdk.libio.jena | CDK |
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CDK2DAtomColors | Gives a short table of atom colors for 2D display. | Class | org.openscience.cdk.renderer.color | CDK |
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CDKAtomColors | Gives a short table of atom colors for 3D display. | Class | org.openscience.cdk.renderer.color | CDK |
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CDKAtomTypeMatcher | Atom Type matcher that perceives atom types as defined in the CDK atom type list org/openscience/cdk/dict/data/cdk-atom-types. | Class | org.openscience.cdk.atomtype | CDK |
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CDKBasedAtomTypeConfigurator | AtomType resource that reads the atom type configuration from an XML file. | Class | org.openscience.cdk.config | CDK |
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CDKConstants | An interface providing predefined values for a number of constants used throughout the CDK. | Class | org.openscience.cdk | CDK |
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CDKConvention | This is an implementation for the CDK convention. | Class | org.openscience.cdk.io.cml | CDK |
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CDKDictionaryReferences | This class transforms implicit references to dictionary of CDK objects into explicit references. | Class | org.openscience.cdk.dict | CDK |
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CDKException | Exception that is thrown by CDK classes when some problem has occured. | Class | org.openscience.cdk.exception | CDK |
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CDKHueckelAromaticityDetector | | Class | org.openscience.cdk.aromaticity | CDK |
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CDKHydrogenAdder | Adds implicit hydrogens based on atom type definitions. | Class | org.openscience.cdk.tools | CDK |
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CDKMCSHandler | This class acts as a handler class for CDKMCS algorithm. | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKOWLFormat | Serializes a CDK model into the Web Ontology Language using theBelongs to the set:io-formats | Class | org.openscience.cdk.io.formats | CDK |
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CDKOWLReader | Reads content from a CDK OWL serialization. | Class | org.openscience.cdk.io.rdf | CDK |
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CDKOWLWriter | Serializes the data model into CDK OWL. | Class | org.openscience.cdk.io.rdf | CDK |
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CDKPopupMenu | Basically, identical to the JPopupMenu class, except that this menu can also contain the source for which it was popped up. | Class | org.openscience.cdk.controller | CDK |
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CDKRGraph | This class implements the Resolution Graph (CDKRGraph). | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKRMap | An CDKRMap implements the association between an edge (bond) in G1 and an edge (bond) in G2, G1 and G2 being the compared graphs in a RGraph context. | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKRMapHandler | This algorithm derives from the algorithm described in [Tonnelier, C. | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKRNode | Node of the resolution graphe (RGraph) An CDKRNode represents an association betwwen two edges of the source graphs G1 and G2 that are compared. | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKSourceCodeFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CDKSourceCodeWriter | Converts a Molecule into CDK source code that would build the same molecule. | Class | org.openscience.cdk.io | CDK |
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CDKSubGraphHandler | This class acts as a handler class for CDKMCS algorithm. | Class | org.openscience.cdk.smsd.algorithm.rgraph | CDK |
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CDKUtilities | Utility class written by Todd Martin, for help in his QSAR descriptors and SMILES parser. | Class | org.openscience.cdk.tools | CDK |
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CDKValencyChecker | | Class | org.openscience.cdk.tools | CDK |
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CDKValidator | This Validator tests the internal datastructures, and tries to detect inconsistencies in it. | Class | org.openscience.cdk.validate | CDK |
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ChargeGroup | A ChargeGroup (CG) is a numbered collection of atoms in an MDMolecule. | Class | org.openscience.cdk.libio.md | CDK |
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ChargeRule | This class validate if the charge in the IMolecularFormula correspond with a specific value. | Class | org.openscience.cdk.formula.rules | CDK |
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Chem3D_Cartesian_1Format | | Class | org.openscience.cdk.io.formats | CDK |
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Chem3D_Cartesian_2Format | | Class | org.openscience.cdk.io.formats | CDK |
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ChemDrawFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ChemFile | A Object containing a number of ChemSequences. | Class | org.openscience.cdk | CDK |
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ChemFile | A Object containing a number of ChemSequences. | Class | org.openscience.cdk.silent | CDK |
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ChemFileManipulator | Class with convenience methods that provide methods from methods from ChemObjects within the ChemFile. | Class | org.openscience.cdk.tools.manipulator | CDK |
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ChemGraph | | Class | org.openscience.cdk.structgen.stochastic.operator | CDK |
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ChemicalFilters | Class that ranks MCS final solution according to the chemical rules. | Class | org.openscience.cdk.smsd.filters | CDK |
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ChemModel | An object containing multiple MoleculeSet and the other lower level concepts like rings, sequences, | Class | org.openscience.cdk | CDK |
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ChemModel | An object containing multiple MoleculeSet and the other lower level concepts like rings, sequences, | Class | org.openscience.cdk.silent | CDK |
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ChemModelManipulator | Class with convenience methods that provide methods from methods from ChemObjects within the ChemModel. | Class | org.openscience.cdk.tools.manipulator | CDK |
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ChemModelRenderer | A general renderer for IChemModels, IReactions, and IMolecules. | Class | org.openscience.cdk.renderer | CDK |
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ChemObject | The base class for all chemical objects in this cdk. | Class | org.openscience.cdk | CDK |
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ChemObject | The base class for all chemical objects in this cdk. | Class | org.openscience.cdk.silent | CDK |
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ChemObjectChangeEvent | Event fired by cdk classes to their registered listeners in case something changes within them. | Class | org.openscience.cdk.event | CDK |
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ChemObjectDiff | Compares two IChemObject classes. | Class | org.openscience.cdk.tools.diff | CDK |
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ChemObjectDifference | IDifference between two IChemObjects. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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ChemSequence | A sequence of ChemModels, which can, for example, be used to store the course of a reaction. | Class | org.openscience.cdk | CDK |
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ChemSequence | A sequence of ChemModels, which can, for example, be used to store the course of a reaction. | Class | org.openscience.cdk.silent | CDK |
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ChemSequenceManipulator | Class with convenience methods that provide methods from methods from ChemObjects within the ChemSequence. | Class | org.openscience.cdk.tools.manipulator | CDK |
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ChemtoolFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ChiChainDescriptor | Evaluates chi chain descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ChiClusterDescriptor | Evaluates chi cluster descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ChiPathClusterDescriptor | Evaluates chi path cluster descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ChiPathDescriptor | Evaluates chi path descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ChiralityAtom | This matches an atom with chirality property. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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CIFFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CIFReader | This is not a reader for the CIF and mmCIF crystallographic formats. | Class | org.openscience.cdk.io | CDK |
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CIPLigandRule | Compares to ILigands based on CIP sequences sub rules. | Class | org.openscience.cdk.geometry.cip.rules | CDK |
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CIPTool | Tool to help determine the R,S and stereochemistry definitions of a subset of the CIP rules . | Class | org.openscience.cdk.geometry.cip | CDK |
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CIPTool .CIP_CHIRALITY | | Class | org.openscience.cdk.geometry.cip | CDK |
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Close | Indicates the closing point of the path. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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ClosedShellJob | Calculates the orbitals and orbital energies of electron systemsAuthor:Stephan Michels Created on:2001-06-14 | Class | org.openscience.cdk.math.qm | CDK |
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CMLCoreModule | Core CML 1. | Class | org.openscience.cdk.io.cml | CDK |
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CMLErrorHandler | CDK's SAX2 ErrorHandler for giving feedback on XML errors in the CML document. | Class | org.openscience.cdk.io.cml | CDK |
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CMLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CMLHandler | SAX2 implementation for CML XML fragment reading. | Class | org.openscience.cdk.io.cml | CDK |
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CMLReactionModule | | Class | org.openscience.cdk.io.cml | CDK |
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CMLReader | Reads a molecule in CML 1. | Class | org.openscience.cdk.io | CDK |
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CMLResolver | This class resolves DOCTYPE declaration for Chemical Markup Language (CML) files and uses a local version for validation. | Class | org.openscience.cdk.io.cml | CDK |
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CMLRSSFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CMLStack | Low weigth alternative to Sun's Stack class. | Class | org.openscience.cdk.io.cml | CDK |
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CMLWriter | Serializes a IMoleculeSet or a IMolecule object to CML 2 code. | Class | org.openscience.cdk.io | CDK |
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Complex | This class handles complex values. | Class | org.openscience.cdk.math | CDK |
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ConformerContainer | A memory-efficient data structure to store conformers for a single molecule. | Class | org.openscience.cdk | CDK |
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ConjugatedPiSystemsDetector | | Class | org.openscience.cdk.graph.invariant | CDK |
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ConnectionCountAtom | This matcher checks the total valency of the Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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ConnectionMatrix | Calculator for a connection matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |
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ConnectivityChecker | Tool class for checking whether the (sub)structure in an AtomContainer is connected. | Class | org.openscience.cdk.graph | CDK |
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Convertor | Keywords:CML, class convertorRequires:java1. | Class | org.openscience.cdk.libio.cml | CDK |
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Convertor | Helper class that converts a CDK IChemObject into RDF using a Jena model and the CDK data model ontology. | Class | org.openscience.cdk.libio.jena | CDK |
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CovalentRadiusDescriptor | This class return the covalent radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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CPKAtomColors | Colors atoms using CPK color scheme . | Class | org.openscience.cdk.renderer.color | CDK |
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CPSADescriptor | Calculates 29 Charged Partial Surface Area (CPSA) descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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CRK2DFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CRK3DFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CrossoverMachine | Modified molecular structures by applying crossover operator on a pair of parent structures and generate a pair of offspring structures. | Class | org.openscience.cdk.structgen.stochastic.operator | CDK |
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Crystal | Class representing a molecular crystal. | Class | org.openscience.cdk | CDK |
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Crystal | Class representing a molecular crystal. | Class | org.openscience.cdk.silent | CDK |
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CrystalGeometryTools | A set of static methods for working with crystal coordinates. | Class | org.openscience.cdk.geometry | CDK |
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CrystClustFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CrystClustReader | | Class | org.openscience.cdk.io | CDK |
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CrystClustWriter | Rather stupid file format used for storing crystal information. | Class | org.openscience.cdk.io | CDK |
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CTXFormat | | Class | org.openscience.cdk.io.formats | CDK |
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CTXReader | Reader that extracts information from the IDENT, NAME, ATOMS and BONDS blocks in CTX files. | Class | org.openscience.cdk.io | CDK |
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CubicTo | A cubic curve in the path. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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CustomSerializer | Custom Serializer with the sole purpose and functionality to not output the XML declaration. | Class | org.openscience.cdk.io.cml | CDK |
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CycleBasis | A minimum basis of all cycles in a graph. | Class | org.openscience.cdk.ringsearch.cyclebasis | CDK |
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DaltonFormat | | Class | org.openscience.cdk.io.formats | CDK |
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DataFeatures | Class with constants for possible data features defined in the a Data Feature Ontology. | Class | org.openscience.cdk.tools | CDK |
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DataFeaturesTool | Utility that helps determine which data features are present. | Class | org.openscience.cdk.tools | CDK |
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DeAromatizationTool | Methods that takes a ring of which all bonds are aromatic, and assigns single and double bonds. | Class | org.openscience.cdk.tools | CDK |
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DebugAdductFormula | | Class | org.openscience.cdk.debug | CDK |
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DebugAminoAcid | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugAtom | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugAtomContainer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugAtomContainerSet | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugAtomParity | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugAtomType | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugBioPolymer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugBond | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugChemFile | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugChemModel | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugChemObject | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugChemObjectBuilder | | Class | org.openscience.cdk.debug | CDK |
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DebugChemSequence | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugCrystal | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugElectronContainer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugElement | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugFragmentAtom | Class to represent an IPseudoAtom which embeds an IAtomContainer. | Class | org.openscience.cdk.debug | CDK |
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DebugIsotope | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugLonePair | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugMapping | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugMolecularFormula | | Class | org.openscience.cdk.debug | CDK |
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DebugMolecularFormulaSet | | Class | org.openscience.cdk.debug | CDK |
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DebugMolecule | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugMoleculeSet | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugMonomer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPDBAtom | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPDBMonomer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPDBPolymer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPDBStructure | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPolymer | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugPseudoAtom | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugReaction | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugReactionScheme | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugReactionSet | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugRing | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugRingSet | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugSingleElectron | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DebugStrand | Debugging data class. | Class | org.openscience.cdk.debug | CDK |
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DeduceBondSystemTool | Tool that tries to deduce bond orders based on connectivity and hybridization for a number of common ring systems of up to seven-membered rings. | Class | org.openscience.cdk.smiles | CDK |
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DefaultBondMatcher | Checks if a bond is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DefaultChemObjectBuilder | | Class | org.openscience.cdk | CDK |
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DefaultChemObjectReader | Abstract class that ChemObjectReader's can implement to have it take care of basic stuff, like managing the ReaderListeners. | Class | org.openscience.cdk.io | CDK |
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DefaultChemObjectWriter | Abstract class that ChemObjectReader's can implement to have it take care of basic stuff, like managing the ReaderListeners. | Class | org.openscience.cdk.io | CDK |
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DefaultEventChemObjectReader | Abstract class that IteratingChemObjectReader's can implement to have it take care of basic stuff, like managing the ReaderListeners. | Class | org.openscience.cdk.io.iterator.event | CDK |
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DefaultIteratingChemObjectReader | Abstract class that IteratingChemObjectReader's can implement to have it take care of basic stuff, like managing the ReaderListeners. | Class | org.openscience.cdk.io.iterator | CDK |
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DefaultMatcher | Checks if atom is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DefaultMCSPlusAtomMatcher | Checks if atom is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DefaultRandomAccessChemObjectReader | Abstract class that IRandomAccessChemObjectReader's can implement to have it take care of basic stuff, like managing the ReaderListeners. | Class | org.openscience.cdk.io.random | CDK |
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DefaultRGraphAtomMatcher | Checks if atom is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DefaultVFAtomMatcher | Checks if atom is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DefaultVFBondMatcher | Checks if a bond is matching between query and target molecules. | Class | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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DegreeAtom | This matcher checks the number of connections of the checked Atom with other Atom's. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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DescriptorEngine | A class that provides access to automatic descriptor calculation and more. | Class | org.openscience.cdk.qsar | CDK |
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DescriptorException | Exception that is thrown by descriptor routines when a problem has occured. | Class | org.openscience.cdk.qsar | CDK |
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DescriptorSpecification | Class that is used to distribute descriptor specifications. | Class | org.openscience.cdk.qsar | CDK |
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DescriptorValue | Class that is used to store descriptor values as IChemObject properties. | Class | org.openscience.cdk.qsar | CDK |
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Dictionary | Dictionary with entries. | Class | org.openscience.cdk.dict | CDK |
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DictionaryDatabase | Database of dictionaries listing entries with compounds, fragmentsAuthor:Egon WillighagenKeywords:dictionaryCreated on:2003-04-06Required library to be able to run this class:xom. | Class | org.openscience.cdk.dict | CDK |
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DictionaryHandler | Class for unmarshalling a dictionary schema file. | Class | org.openscience.cdk.dict | CDK |
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DictionaryValidator | Validates the existence of references to dictionaries. | Class | org.openscience.cdk.validate | CDK |
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DictRef | Object that can be used as key in IChemObject. | Class | org.openscience.cdk.dict | CDK |
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DistanceMoment | Fast similarity measure for 3D structures. | Class | org.openscience.cdk.similarity | CDK |
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DistanceToAtomDescriptor | This class returns the 3D distance between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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DMol3Format | | Class | org.openscience.cdk.io.formats | CDK |
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DOCK5Format | | Class | org.openscience.cdk.io.formats | CDK |
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DoubleArrayResult | | Class | org.openscience.cdk.qsar.result | CDK |
|
DoubleArrayResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
|
DoubleBondAcceptingAromaticityDetector | | Class | org.openscience.cdk.aromaticity | CDK |
|
DoubleBondStereochemistry | Stereochemistry specification for double bonds. | Class | org.openscience.cdk.stereo | CDK |
|
DoubleDifference | IDifference between two Double. | Class | org.openscience.cdk.tools.diff.tree | CDK |
|
DoubleResult | | Class | org.openscience.cdk.qsar.result | CDK |
|
DoubleResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
|
EccentricConnectivityIndexDescriptor | A topological descriptor combining distance and adjacency information. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
EdgeBuilder | Class for building/storing edges (bonds) in the graph with bond query capabilities. | Class | org.openscience.cdk.smsd.algorithm.vflib.builder | CDK |
|
EffectiveAtomPolarizabilityDescriptor | Effective polarizability of an heavy atom This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
|
ElectronContainer | Base class for entities containing electrons, like bonds, orbitals, lone-pairs. | Class | org.openscience.cdk | CDK |
|
ElectronContainer | Base class for entities containing electrons, like bonds, orbitals, lone-pairs. | Class | org.openscience.cdk.silent | CDK |
|
ElectronContainerDiff | Compares two IChemObject classes. | Class | org.openscience.cdk.tools.diff | CDK |
|
Electronegativity | Calculation of the electronegativity of orbitals of a molecule by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q). | Class | org.openscience.cdk.charges | CDK |
|
ElectronImpactNBEReaction | IReactionProcess which make an electron impact for for Non-Bonding Electron Lost. | Class | org.openscience.cdk.reaction.type | CDK |
|
ElectronImpactPDBReaction | IReactionProcess which make an electron impact for pi-Bond Dissociation. | Class | org.openscience.cdk.reaction.type | CDK |
|
ElectronImpactSDBReaction | IReactionProcess which make an electron impact for Sigma Bond Dissociation. | Class | org.openscience.cdk.reaction.type | CDK |
|
Element | Use the IsotopeFactory to get a ready-to-use elements by symbol or atomic number: | Class | org.openscience.cdk | CDK |
|
Element | Use the IsotopeFactory to get a ready-to-use elements by symbol or atomic number: | Class | org.openscience.cdk.silent | CDK |
|
ElementComparator | Compares elements based on the order commonly used in molecular formula. | Class | org.openscience.cdk.tools | CDK |
|
ElementDiff | Compares two IElement classes. | Class | org.openscience.cdk.tools.diff | CDK |
|
ElementGroup | A group of rendering elements, of any type. | Class | org.openscience.cdk.renderer.elements | CDK |
|
ElementRule | This class validate if the occurrence of the IElements in the IMolecularFormula are into a limits. | Class | org.openscience.cdk.formula.rules | CDK |
|
Elements | List of elements. | Class | org.openscience.cdk.config | CDK |
|
Entry | Entry in a Dictionary. | Class | org.openscience.cdk.dict | CDK |
|
EntryReact | Entry in a Dictionary for reactions. | Class | org.openscience.cdk.dict | CDK |
|
EnzymeResidueLocator | Atom that represents part of an residue in an enzyme, like Arg255. | Class | org.openscience.cdk | CDK |
|
EquivalentClassPartitioner | An algorithm for topological symmetry. | Class | org.openscience.cdk.graph.invariant | CDK |
|
EStateAtomTypeMatcher | Determines the EState atom types. | Class | org.openscience.cdk.atomtype | CDK |
|
EStateFingerprinter | This fingerprinter generates 79 bit fingerprints using the E-State The E-State fragments are those described in and | Class | org.openscience.cdk.fingerprint | CDK |
|
EStateFragments | A class representing the 79 E-state atom types in terms of SMARTS. | Class | org.openscience.cdk.config.fragments | CDK |
|
EventCMLHandler | CDO object needed as interface with the JCFL library for reading CML in a event based manner. | Class | org.openscience.cdk.io.iterator.event | CDK |
|
EventCMLReader | Reads a molecule in CML 1. | Class | org.openscience.cdk.io.iterator.event | CDK |
|
ExactMapping | This class handles MCS between two identical molecules. | Class | org.openscience.cdk.smsd.algorithm.mcsplus | CDK |
|
ExhaustiveFragmenter | Generate fragments exhaustively. | Class | org.openscience.cdk.fragment | CDK |
|
ExplicitConnectionAtom | This smarts atom matches any atom with a certain number of explicitSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
ExtAtomContainerManipulator | Class that handles some customised features for SMSD atom containers. | Class | org.openscience.cdk.smsd.tools | CDK |
|
ExtendedAtomGenerator | A generator for atoms with mass, charge, etc. | Class | org.openscience.cdk.renderer.generators | CDK |
|
ExtendedAtomGenerator .ShowAtomTypeNames | Boolean that indicates if atom type names should be given instead of element symbols. | Class | org.openscience.cdk.renderer.generators | CDK |
|
ExtendedAtomGenerator .ShowImplicitHydrogens | Boolean that indicates if implicit hydrogens should be depicted. | Class | org.openscience.cdk.renderer.generators | CDK |
|
ExtendedFingerprinter | Generates an extended fingerprint for a given IAtomContainer, that extends the Fingerprinter with additional bits describing ring | Class | org.openscience.cdk.fingerprint | CDK |
|
FenskeHall_ZMatrixFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
FiguerasSSSRFinder | Finds the Smallest Set of Smallest Rings. | Class | org.openscience.cdk.ringsearch | CDK |
|
FinalMappings | Class that stores raw mapping(s) after each algorithm is executed. | Class | org.openscience.cdk.smsd.helper | CDK |
|
Fingerprinter | Generates a fingerprint for a given AtomContainer. | Class | org.openscience.cdk.fingerprint | CDK |
|
FingerprinterTool | Tool with helper methods for IFingerprint. | Class | org.openscience.cdk.fingerprint | CDK |
|
FingerprintFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
FixBondOrdersTool | Class to Fix bond orders at present for Aromatic Rings only. | Class | org.openscience.cdk.smiles | CDK |
|
FixedSizeStack | A LIFO queue for result structures. | Class | org.openscience.cdk.tools | CDK |
|
FMFDescriptor | An implementation of the FMF descriptor characterizing complexity of a molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
ForceFieldConfigurator | Reads in a force field configuration file, set the atom types into a vector, and the data into a hashtable Therefore, it uses the class MM2BasedParameterSetReader. | Class | org.openscience.cdk.modeling.builder3d | CDK |
|
FormalChargeAtom | This matcher checks the formal charge of the Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
FormatFactory | A factory for recognizing chemical file formats. | Class | org.openscience.cdk.io | CDK |
|
FormatStringBuffer | A class for formatting output similar to the C printf command. | Class | org.openscience.cdk.tools | CDK |
|
FortranFormat | Converts a String representation of a Fortran double to a double. | Class | org.openscience.cdk.math | CDK |
|
FragmentAtom | Class to represent an IPseudoAtom which embeds an IAtomContainer. | Class | org.openscience.cdk | CDK |
|
FragmentAtom | Class to represent an IPseudoAtom which embeds an IAtomContainer. | Class | org.openscience.cdk.silent | CDK |
|
FragmentComplexityDescriptor | Class that returns the complexity of a system. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
FragmentUtils | Helper methods for fragmentation algorithms. | Class | org.openscience.cdk.fragment | CDK |
|
GamessFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
GamessReader | A reader for GAMESS log file. | Class | org.openscience.cdk.io | CDK |
|
GasteigerMarsiliPartialCharges | The calculation of the Gasteiger Marsili (PEOE) partial charges is based on . | Class | org.openscience.cdk.charges | CDK |
|
GasteigerPEPEPartialCharges | The calculation of the Gasteiger (PEPE) partial charges is based on . | Class | org.openscience.cdk.charges | CDK |
|
Gaussian03Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian03Reader | A reader for Gaussian03 output. | Class | org.openscience.cdk.io | CDK |
|
Gaussian90Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian92Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian94Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian95Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian98Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Gaussian98Reader | A reader for Gaussian98 output. | Class | org.openscience.cdk.io | CDK |
|
GaussianInputFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
GaussianInputWriter | File writer thats generates input files for Gaussian calculation jobs. | Class | org.openscience.cdk.io.program | CDK |
|
GeneralPath | A path of rendering elements from the elements. | Class | org.openscience.cdk.renderer.elements | CDK |
|
GenerateCompatibilityGraph | This class generates compatibility graph between query and target molecule. | Class | org.openscience.cdk.smsd.algorithm.mcsplus | CDK |
|
Geometry3DValidator | Validates the 3D geometry of the model. | Class | org.openscience.cdk.validate | CDK |
|
GeometryTools | A set of static utility classes for geometric calculations and operations. | Class | org.openscience.cdk.geometry | CDK |
|
GhemicalMMFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
GhemicalMMReader | http://www. | Class | org.openscience.cdk.io | CDK |
|
GhemicalSPMFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
GIMatrix | This class is intended to provide the user an efficient way of implementing matrix of double number and using normal operations (linear operations, addition, substraction, multiplication, inversion, concatenation) | Class | org.openscience.cdk.graph.invariant | CDK |
|
GraphOnlyFingerprinter | Specialized version of the Fingerprinter which does not take bond ordersAuthor:egonwSee Also:FingerprinterKeywords:fingerprint, similarityCreated on:2007-01-11 | Class | org.openscience.cdk.fingerprint | CDK |
|
GraphRendererModel | This class handles a set of function for the GraphRendererAuthor:Stephan Michels Created on:2001-07-02 | Class | org.openscience.cdk.renderer | CDK |
|
GravitationalIndexDescriptor | IDescriptor characterizing the mass distribution of the molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
GridGenerator | Generates a grid of points in 3D space within given boundaries. | Class | org.openscience.cdk.tools | CDK |
|
GROMOS96Format | | Class | org.openscience.cdk.io.formats | CDK |
|
HanserRingFinder | Finds the Set of all Rings. | Class | org.openscience.cdk.smsd.ring | CDK |
|
HBondAcceptorCountDescriptor | This descriptor calculates the number of hydrogen bond acceptors using a slightly simplified version of the The following groups are counted as hydrogen bond acceptors: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
HBondDonorCountDescriptor | This descriptor calculates the number of hydrogen bond donors using a slightly simplified version of the The following groups are counted as hydrogen bond donors: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
HeterolyticCleavageMechanism | This mechanism displaces the chemical bond to an Atom. | Class | org.openscience.cdk.reaction.mechanism | CDK |
|
HeterolyticCleavagePBReaction | IReactionProcess which a bond is broken displacing the electron to one of the atoms. | Class | org.openscience.cdk.reaction.type | CDK |
|
HeterolyticCleavageSBReaction | IReactionProcess which a bond is broken displacing the electron to one of the atoms. | Class | org.openscience.cdk.reaction.type | CDK |
|
HINFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
HINReader | Reads an object from HIN formated input. | Class | org.openscience.cdk.io | CDK |
|
HINWriter | Writer that outputs in the HIN format. | Class | org.openscience.cdk.io | CDK |
|
HomolyticCleavageMechanism | This mechanism breaks the chemical bond between atoms. | Class | org.openscience.cdk.reaction.mechanism | CDK |
|
HomolyticCleavageReaction | IReactionProcess which breaks the bond homogeneously leading to radical ions. | Class | org.openscience.cdk.reaction.type | CDK |
|
HOSECodeAnalyser | Analyses a molecular formula given in String format and builds an AtomContainer with the Atoms in the molecular formula. | Class | org.openscience.cdk.tools | CDK |
|
HOSECodeGenerator | Generates HOSE codes . | Class | org.openscience.cdk.tools | CDK |
|
HuLuIndexTool | | Class | org.openscience.cdk.graph.invariant | CDK |
|
HybridizationFingerprinter | Generates a fingerprint for a given IAtomContainer. | Class | org.openscience.cdk.fingerprint | CDK |
|
HybridizationNumberAtom | This matcher checks the hybridization state of an atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
HybridizationRatioDescriptor | IMolecularDescriptor that reports the fraction of sp3 carbons to sp2 carbons. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
|
HydrogenAtom | This matches Hydrogen atoms. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
HydrogenPlacer | This is a wrapper class for some existing methods in AtomPlacer. | Class | org.openscience.cdk.layout | CDK |
|
HyperconjugationReaction | HyperconjugationReaction is the stabilizing interaction that results from the interaction of the electrons in a s-bond (for our case only C-H) | Class | org.openscience.cdk.reaction.type | CDK |
|
IAdductFormula | Class defining an adduct object in a MolecularFormula. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAminoAcid | A AminoAcid is Monomer which stores additional amino acid specific informations, like the N-terminus atom. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtom | Represents the idea of an chemical atom. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomColorer | Interface to a class for coloring atoms. | Interface | org.openscience.cdk.renderer.color | CDK |
|
IAtomContainer | Base class for all chemical objects that maintain a list of Atoms and ElectronContainers. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomContainerSet | A set of AtomContainers. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomicDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
|
IAtomPairDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
|
IAtomParity | Represents the concept of an atom parity identifying the stereochemistry around an atom, given four neighbouring atoms. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomType | The base class for atom types. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomType .Hybridization | An enum for the different hybridization states. | Interface | org.openscience.cdk.interfaces | CDK |
|
IAtomTypeConfigurator | | Interface | org.openscience.cdk.config | CDK |
|
IAtomTypeGuesser | Classes that implement this interface are atom type guessers. | Interface | org.openscience.cdk.atomtype | CDK |
|
IAtomTypeMatcher | Classes that implement this interface are atom type matchers. | Interface | org.openscience.cdk.atomtype | CDK |
|
IBioPolymer | A BioPolymer is a subclass of a Polymer which is supposed to store additional informations about the Polymer which are connected to BioPolymers. | Interface | org.openscience.cdk.interfaces | CDK |
|
IBond | considered to be a number of electrons connecting two ore more atoms. | Interface | org.openscience.cdk.interfaces | CDK |
|
IBond .Order | A list of permissible bond orders. | Interface | org.openscience.cdk.interfaces | CDK |
|
IBond .Stereo | Stereo type defines not just define the stereochemistry, but also the which atom is the stereo center for which the Stereo is defined. | Interface | org.openscience.cdk.interfaces | CDK |
|
IBondDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
|
ICanonicalMoleculeLabeller | | Interface | org.openscience.cdk.smsd.labelling | CDK |
|
ICanonicalReactionLabeller | | Interface | org.openscience.cdk.smsd.labelling | CDK |
|
ICDKChangeListener | A ChangeListener for the CDK, to be independent from the Swing package. | Interface | org.openscience.cdk.event | CDK |
|
ICDKObject | The base class for all data objects in this CDK. | Interface | org.openscience.cdk.interfaces | CDK |
|
ICDKSelectionChangeListener | A ChangeListener for the CDK, to be independent from the Swing package. | Interface | org.openscience.cdk.event | CDK |
|
IChargeCalculator | | Interface | org.openscience.cdk.charges | CDK |
|
IChemFile | An IChemObject containing a number of ChemSequences. | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemFormat | This class is the interface that all ChemFormat's should implement. | Interface | org.openscience.cdk.io.formats | CDK |
|
IChemFormatMatcher | This interface is used for classes that are able to match a certain chemical file format. | Interface | org.openscience.cdk.io.formats | CDK |
|
IChemModel | An object containig multiple MoleculeSet and the other lower level concepts like rings, sequences, | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemObject | The base class for all chemical objects in this cdk. | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemObjectBuilder | | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemObjectChangeEvent | Event fired by CDK IChemObject classes to their registered listeners in case something changed within them. | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemObjectIO | This class is the interface that all IO readers should implement. | Interface | org.openscience.cdk.io | CDK |
|
IChemObjectIOListener | Allows monitoring of progress of file reader activities. | Interface | org.openscience.cdk.io.listener | CDK |
|
IChemObjectListener | Classes implementing this interface must implement this method such that they react appropriately to changes in the object they | Interface | org.openscience.cdk.interfaces | CDK |
|
IChemObjectReader | This interface specifies the common functionality all IO readers should provide. | Interface | org.openscience.cdk.io | CDK |
|
IChemObjectReader .Mode | Only fail on serious format problemsFail on any format problem | Class | org.openscience.cdk.io | CDK |
|
IChemObjectReaderErrorHandler | Interface for classes aimed to handle IChemObjectReader errors. | Interface | org.openscience.cdk.io | CDK |
|
IChemObjectSelection | | Interface | org.openscience.cdk.renderer.selection | CDK |
|
IChemObjectWriter | This class is the interface that all IO writers should implement. | Interface | org.openscience.cdk.io | CDK |
|
IChemSequence | A sequence of ChemModels, which can, for example, be used to store the course of a reaction. | Interface | org.openscience.cdk.interfaces | CDK |
|
ICMLConvention | This interface describes the procedures classes must implement to be plugable into the CMLHandler. | Interface | org.openscience.cdk.io.cml | CDK |
|
ICMLCustomizer | Interface for classes that allow the Convertor to be customized for certain features. | Interface | org.openscience.cdk.libio.cml | CDK |
|
ICMLModule | This interface describes the procedures classes must implement to be plugable into the CMLHandler. | Interface | org.openscience.cdk.io.cml | CDK |
|
ICrystal | Class representing a molecular crystal. | Interface | org.openscience.cdk.interfaces | CDK |
|
IDCreator | Class that provides methods to give unique IDs to ChemObjects. | Class | org.openscience.cdk.tools | CDK |
|
IDeduceBondOrderTool | A common interface for tools that deduce bond orders from connectivity and optionally additional information, like number of implicit or | Interface | org.openscience.cdk.tools | CDK |
|
IDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
|
IDescriptorResult | Object that provides access to the calculated descriptor value. | Interface | org.openscience.cdk.qsar.result | CDK |
|
IDifference | | Interface | org.openscience.cdk.tools.diff.tree | CDK |
|
IDifferenceList | IDifference between two Objects which contains one or more child IDifference objects. | Interface | org.openscience.cdk.tools.diff.tree | CDK |
|
IDoubleBondStereochemistry | Stereochemistry specification for double bond stereochemistry. | Interface | org.openscience.cdk.interfaces | CDK |
|
IDoubleBondStereochemistry .Conformation | | Interface | org.openscience.cdk.interfaces | CDK |
|
IDrawVisitor | An IDrawVisitor is an IRenderingVisitor that can be customized and knows about fonts and other rendering parameters. | Interface | org.openscience.cdk.renderer.visitor | CDK |
|
IEdge | Interface for the Edges (bonds) in graph. | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
|
IElectronContainer | Base class for entities containing electrons, like bonds, orbitals, lone-pairs. | Interface | org.openscience.cdk.interfaces | CDK |
|
IElectronicPropertyCalculator | | Interface | org.openscience.cdk.charges | CDK |
|
IElement | | Interface | org.openscience.cdk.interfaces | CDK |
|
IEventChemObjectReader | Interface for an iterating molecule reader. | Interface | org.openscience.cdk.io.iterator.event | CDK |
|
IFinalMapping | Interface for mappings. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
IFingerprinter | Interface for fingerprint calculators. | Interface | org.openscience.cdk.fingerprint | CDK |
|
IFontManager | An interface for managing the drawing of fonts at different zoom levels. | Interface | org.openscience.cdk.renderer.font | CDK |
|
IFontManager .FontStyle | Style of the font to use to draw text. | Class | org.openscience.cdk.renderer.font | CDK |
|
IFragmentAtom | Class to represent an IPseudoAtom which embeds an IAtomContainer. | Interface | org.openscience.cdk.interfaces | CDK |
|
IFragmenter | An interface for classes implementing fragmentation algorithms. | Interface | org.openscience.cdk.fragment | CDK |
|
IFunction | A class, which has a function value should implement this interface. | Interface | org.openscience.cdk.math | CDK |
|
IGenerator | An IGenerator converts chemical entities into parts of the chemical drawing expressed as IRenderingElements. | Interface | org.openscience.cdk.renderer.generators | CDK |
|
IGeneratorParameter | Parameter from some rendering of the 2D diagram. | Interface | org.openscience.cdk.renderer.generators | CDK |
|
IGraphMatrix | | Interface | org.openscience.cdk.graph.matrix | CDK |
|
IImplementationSpecification | Interface that is used to describe the specification of a certain implementation of an algorithm. | Interface | org.openscience.cdk | CDK |
|
IIsotope | Used to store and retrieve data of a particular isotope. | Interface | org.openscience.cdk.interfaces | CDK |
|
IIteratingChemObjectReader | Interface for an iterating molecule reader. | Interface | org.openscience.cdk.io.iterator | CDK |
|
ILigand | Concept of a ligand in CIP terms, reflecting a side chain of a central atom that can have precedence over another. | Interface | org.openscience.cdk.geometry.cip | CDK |
|
ILoggingTool | Useful for logging messages. | Interface | org.openscience.cdk.tools | CDK |
|
ILonePair | A LonePair is an orbital primarily located with one Atom, containingKeywords:orbital, lone-pair | Interface | org.openscience.cdk.interfaces | CDK |
|
IMapper | Interface for the mappings (mapped objects). | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
|
IMapping | Represents a mapping of two atoms. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMatrix | This class contains a complex matrix. | Class | org.openscience.cdk.math | CDK |
|
IMCSBase | Interface that holds basic core interface for all MCS algorithm. | Interface | org.openscience.cdk.smsd.interfaces | CDK |
|
IMolecularDescriptor | Classes that implement this interface are QSAR descriptor calculators for IMolecule objects. | Interface | org.openscience.cdk.qsar | CDK |
|
IMolecularFormula | Class defining a molecular formula object. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMolecularFormulaSet | Class defining a molecular formula object. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMolecule | Represents a set of Molecules. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMoleculeSet | Represents a set of Molecules. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMonomer | A Monomer is an AtomContainer which stores additional monomer specific informations for a group of Atoms. | Interface | org.openscience.cdk.interfaces | CDK |
|
IMouseEventRelay | Widget toolkit-independent interface to relay for mouse events. | Interface | org.openscience.cdk.controller | CDK |
|
ImplicitHCountAtom | This matcher checks the number of implicit hydrogens of the Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
|
ImplicitHydrogenLigand | Subclass of Ligand to which no further recursion must be applied. | Class | org.openscience.cdk.geometry.cip | CDK |
|
INChIContentProcessorTool | Tool to help process INChI 1. | Class | org.openscience.cdk.io.inchi | CDK |
|
INChIFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
InChIGenerator | This class generates the IUPAC International Chemical Identifier (InChI) for a CDK IAtomContainer. | Class | org.openscience.cdk.inchi | CDK |
|
InChIGeneratorFactory | Factory providing access to InChIGenerator and InChIToStructure. | Class | org.openscience.cdk.inchi | CDK |
|
INChIHandler | SAX2 implementation for INChI XML fragment parsing. | Class | org.openscience.cdk.io.inchi | CDK |
|
InChINumbersTools | Tool for calculating atom numbers using the InChI algorithm. | Class | org.openscience.cdk.graph.invariant | CDK |
|
INChIPlainTextFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
INChIPlainTextReader | Reads the content of a IUPAC/NIST Chemical Identifier (INChI) plain text document. | Class | org.openscience.cdk.io | CDK |
|
INChIReader | Reads the content of a IUPAC/NIST Chemical Identifier (INChI) document. | Class | org.openscience.cdk.io | CDK |
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InChITautomerGenerator | Creates tautomers for a given input molecule, based on the mobile H atoms listed in the InChI. | Class | org.openscience.cdk.tautomers | CDK |
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InChIToStructure | This class generates a CDK IAtomContainer from an InChI string. | Class | org.openscience.cdk.inchi | CDK |
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IncorrectUseOfCDKCoreClassError | Error that is thrown by debug implementations of the core CDK classes. | Class | org.openscience.cdk.exception | CDK |
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IndexOutOfBoundsException | | Class | org.openscience.cdk.graph.invariant.exception | CDK |
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InductiveAtomicHardnessDescriptor | Inductive atomic hardness of an atom in a polyatomic system can be defined as the "resistance" to a change of the atomic charge. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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InductiveAtomicSoftnessDescriptor | Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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InductivePartialCharges | The calculation of the inductive partial atomic charges and equalization of effective electronegativities is based on . | Class | org.openscience.cdk.charges | CDK |
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INode | Interface for the Node (atomss) in graph. | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
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IntegerArrayResult | | Class | org.openscience.cdk.qsar.result | CDK |
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IntegerArrayResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
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IntegerDifference | IDifference between two Integer. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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IntegerIOSetting | An class for a reader setting which must be of type String. | Class | org.openscience.cdk.io.setting | CDK |
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IntegerResult | Object that provides access to the calculated descriptor value. | Class | org.openscience.cdk.qsar.result | CDK |
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IntegerResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
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InvalidSmilesException | | Class | org.openscience.cdk.exception | CDK |
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InverseSymbolSetQueryAtom | A QueryAtom that matches all symbols but those in this container. | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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InvPair | This is used to hold the invariance numbers for the canonical labeling ofSee Also:Serialized Form | Class | org.openscience.cdk.smiles | CDK |
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IonizationPotentialTool | This class contains the necessary information to predict ionization potential energy. | Class | org.openscience.cdk.tools | CDK |
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IOSetting | An interface for reader settings. | Class | org.openscience.cdk.io.setting | CDK |
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IParameterReact | Interface for classes that generate parameters used in reactions. | Interface | org.openscience.cdk.reaction.type.parameters | CDK |
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IPAtomicHOSEDescriptor | This class returns the ionization potential of an atom containg lone pair electrons. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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IPAtomicLearningDescriptor | This class returns the ionization potential of an atom containing lone pair electrons. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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IPBondLearningDescriptor | This class returns the ionization potential of a Bond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
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IPDBAtom | A PDBAtom is a subclass of a Atom which is supposed to store additional informations about the Atom. | Interface | org.openscience.cdk.interfaces | CDK |
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IPDBMonomer | Represents the idea of an protein monomer as found in PDB files. | Interface | org.openscience.cdk.interfaces | CDK |
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IPDBPolymer | A PDBPolymer is a subclass of a BioPolymer which is supposed to store additional informations about the BioPolymer which are connected to BioPolymers. | Interface | org.openscience.cdk.interfaces | CDK |
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IPDBStructure | Represents the idea of an chemical structure. | Interface | org.openscience.cdk.interfaces | CDK |
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IPMolecularLearningDescriptor | This class returns the ionization potential of a molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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IPolymer | Subclass of Molecule to store Polymer specific attributes that a Polymer has. | Interface | org.openscience.cdk.interfaces | CDK |
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IPseudoAtom | Represents the idea of a non-chemical atom-like entity, like Me, R, X, Phe, His, etc. | Interface | org.openscience.cdk.interfaces | CDK |
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IQuery | Interface for the query molecule/graph. | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
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IQueryAtom | Defines the ability to be matched against IAtom's. | Interface | org.openscience.cdk.isomorphism.matchers | CDK |
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IQueryAtomContainer | General concept of a IAtomContainer aimed at doing molecular subgraph queries using the UniversalIsomorphismTester. | Interface | org.openscience.cdk.isomorphism.matchers | CDK |
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IQueryBond | Defines the abililty to be matched against IBond's. | Interface | org.openscience.cdk.isomorphism.matchers | CDK |
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IQueryCompiler | Interface for the query graph generator. | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
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IRandomAccessChemObjectReader | Extension of ListIterator. | Interface | org.openscience.cdk.io.random | CDK |
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IRDFWeightFunction | Weight function used in the RDFCalculator. | Interface | org.openscience.cdk.geometry | CDK |
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IReaction | Represents the idea of a chemical reaction. | Interface | org.openscience.cdk.interfaces | CDK |
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IReaction .Direction | Permissible reaction directions. | Interface | org.openscience.cdk.interfaces | CDK |
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IReactionMechanism | Classes that implement this interface are reaction mechanisms. | Interface | org.openscience.cdk.reaction | CDK |
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IReactionProcess | Classes that implement this interface are Reactions types. | Interface | org.openscience.cdk.reaction | CDK |
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IReactionScheme | Classes that implement this interface of a scheme. | Interface | org.openscience.cdk.interfaces | CDK |
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IReactionSet | A set of reactions, for example those taking part in a reaction. | Interface | org.openscience.cdk.interfaces | CDK |
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IReaderListener | Allows monitoring of progress of file reader activities. | Interface | org.openscience.cdk.io.listener | CDK |
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IRenderer | Interface that all 2D renderers implement. | Interface | org.openscience.cdk.renderer | CDK |
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IRenderingElement | Widget toolkit-independent, abstract definition of something to be drawn. | Interface | org.openscience.cdk.renderer.elements | CDK |
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IRenderingVisitor | An IRenderingVisitor is responsible of converting an abstract chemical drawing into a widget set specific drawing. | Interface | org.openscience.cdk.renderer.elements | CDK |
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IResourceFormat | This class is the interface that all ResourceFormat's should implement. | Interface | org.openscience.cdk.io.formats | CDK |
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IRGroupQuery | Interface definition for Rgroup query classes. | Interface | org.openscience.cdk.isomorphism.matchers | CDK |
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IRing | Class representing a ring structure in a molecule. | Interface | org.openscience.cdk.interfaces | CDK |
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IRingSet | Maintains a set of Ring objects. | Interface | org.openscience.cdk.interfaces | CDK |
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IRule | Interface which groups all method that validate a IMolecularFormula. | Interface | org.openscience.cdk.formula.rules | CDK |
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ISequenceSubRule | Sequence sub rule used in the CIP method to decide which of the two ligands takes precedence . | Interface | org.openscience.cdk.geometry.cip.rules | CDK |
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ISimpleChemObjectReader | This class is the interface that all IO readers should implement. | Interface | org.openscience.cdk.io | CDK |
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ISingleElectron | A Single Electron is an orbital which is occupied by only one electron. | Interface | org.openscience.cdk.interfaces | CDK |
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IsoAlkanes | This class contains methods for generating simple organic alkanes. | Class | org.openscience.cdk.templates.saturatedhydrocarbons | CDK |
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Isomorphism | This class implements the Isomorphism- a multipurpose structure comparison tool. | Class | org.openscience.cdk.smsd | CDK |
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IsomorphismTester | A too simplistic implementation of an isomorphism test for chemical graphs. | Class | org.openscience.cdk.isomorphism | CDK |
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Isotope | Used to store and retrieve data of a particular isotope. | Class | org.openscience.cdk | CDK |
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Isotope | Used to store and retrieve data of a particular isotope. | Class | org.openscience.cdk.silent | CDK |
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IsotopeContainer | This class defines a isotope container. | Class | org.openscience.cdk.formula | CDK |
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IsotopeDiff | Compares two IIsotope classes. | Class | org.openscience.cdk.tools.diff | CDK |
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IsotopeFactory | Used to store and return data of a particular isotope. | Class | org.openscience.cdk.config | CDK |
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IsotopeHandler | Reads an isotope list in CML2 format. | Class | org.openscience.cdk.config.isotopes | CDK |
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IsotopePattern | This class defines the properties of a deisotoped pattern distribution. | Class | org.openscience.cdk.formula | CDK |
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IsotopePatternGenerator | Generates all Combinatorial chemical isotopes given a structure. | Class | org.openscience.cdk.formula | CDK |
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IsotopePatternManipulator | Class to manipulate IsotopePattern objects. | Class | org.openscience.cdk.formula | CDK |
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IsotopePatternRule | This class validate if the Isotope Pattern from a given IMolecularFormula correspond with other to compare. | Class | org.openscience.cdk.formula.rules | CDK |
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IsotopePatternSimilarity | This class gives a score hit of similarity between two different isotope abundance pattern. | Class | org.openscience.cdk.formula | CDK |
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IsotopeReader | Reader that instantiates an XML parser and customized handler to process the isotope information in the CML2 isotope data file. | Class | org.openscience.cdk.config.isotopes | CDK |
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IsProtonInAromaticSystemDescriptor | This descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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IsProtonInConjugatedPiSystemDescriptor | This class evaluates if a proton is joined to a conjugated system. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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IState | Interface for the storing the states of the mapping in the VF algorithm. | Interface | org.openscience.cdk.smsd.algorithm.vflib.interfaces | CDK |
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IStereoElement | Represents the concept of a stereo element in the molecule. | Interface | org.openscience.cdk.interfaces | CDK |
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IStrand | A Strand is an AtomContainer which stores additional strand specific informations for a group of Atoms. | Interface | org.openscience.cdk.interfaces | CDK |
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IStructureGenerationListener | | Interface | org.openscience.cdk.structgen | CDK |
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IteratingMDLConformerReader | Iterate over conformers of a collection of molecules stored in SDF format. | Class | org.openscience.cdk.io.iterator | CDK |
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IteratingMDLReader | Iterating MDL SDF reader. | Class | org.openscience.cdk.io.iterator | CDK |
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IteratingPCCompoundASNReader | Iterating PubChem PCCompound ASN reader. | Class | org.openscience.cdk.io.iterator | CDK |
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IteratingPCCompoundXMLReader | Iterating PubChem PCCompound ASN. | Class | org.openscience.cdk.io.iterator | CDK |
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IteratingPCSubstancesXMLReader | Iterating PubChem PC-Substances ASN. | Class | org.openscience.cdk.io.iterator | CDK |
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IteratingSMILESReader | Iterating SMILES file reader. | Class | org.openscience.cdk.io.iterator | CDK |
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ITetrahedralChirality | Stereochemistry specification for quadrivalent atoms. | Interface | org.openscience.cdk.interfaces | CDK |
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ITetrahedralChirality .Stereo | | Interface | org.openscience.cdk.interfaces | CDK |
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IValencyChecker | A common interface for SaturationChecker and ValencyChecker. | Interface | org.openscience.cdk.tools | CDK |
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IValidator | Interface that Validators need to implement to be used in validation. | Interface | org.openscience.cdk.validate | CDK |
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IVector | | Class | org.openscience.cdk.math | CDK |
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IViewEventRelay | | Interface | org.openscience.cdk.controller | CDK |
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IWriterListener | | Interface | org.openscience.cdk.io.listener | CDK |
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JaguarFormat | | Class | org.openscience.cdk.io.formats | CDK |
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JCPAction2D | Superclass of all JChemPaint GUI actionsAuthor:steinbeckSee Also:Serialized Form | Class | org.openscience.cdk.renderer | CDK |
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JJTSMARTSParserState | | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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JMEFormat | | Class | org.openscience.cdk.io.formats | CDK |
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JMOLANIMATIONConvention | | Class | org.openscience.cdk.io.cml | CDK |
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KabschAlignment | Aligns two structures to minimize the RMSD using the Kabsch algorithm. | Class | org.openscience.cdk.geometry.alignment | CDK |
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KappaShapeIndicesDescriptor | Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs; a description is given at: http://www. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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KierHallSmartsDescriptor | A fragment count descriptor that uses e-state fragments. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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KlekotaRothFingerprinter | SMARTS based substructure fingerprint based on Chemical substructures that enrich for biological activity . | Class | org.openscience.cdk.fingerprint | CDK |
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LabelContainer | Class that handles atoms and assignes an integer lable to them. | Class | org.openscience.cdk.smsd.helper | CDK |
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LargestChainDescriptor | Class that returns the number of atoms in the largest chain. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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LargestPiSystemDescriptor | Class that returns the number of atoms in the largest pi system. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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LengthOverBreadthDescriptor | Evaluates length over breadth descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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Ligand | Concept of a ligand in CIP terms, reflecting a side chain of a central atom that can have precedence over another. | Class | org.openscience.cdk.geometry.cip | CDK |
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LineElement | A line between two points. | Class | org.openscience.cdk.renderer.elements | CDK |
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LineElement .LineType | The type of the line. | Class | org.openscience.cdk.renderer.elements | CDK |
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LineTo | A line element in the path. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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LoggingTool | Useful for logging messages. | Class | org.openscience.cdk.tools | CDK |
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LoggingToolFactory | Factory used to instantiate a ILoggingTool. | Class | org.openscience.cdk.tools | CDK |
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LogicalOperatorAtom | This class matches a logical operator that connects two query atomsSee Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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LogicalOperatorBond | This class matches a logical operator that connects two query bonds. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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LonePair | A LonePair is an orbital primarily located with one Atom, containingSee Also:Serialized FormKeywords:orbital, lone-pair | Class | org.openscience.cdk | CDK |
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LonePair | A LonePair is an orbital primarily located with one Atom, containingSee Also:Serialized FormKeywords:orbital, lone-pair | Class | org.openscience.cdk.silent | CDK |
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LonePairDiff | Compares two ILonePair classes. | Class | org.openscience.cdk.tools.diff | CDK |
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LonePairElectronChecker | Provides methods for checking whether an atoms lone pair electrons are saturated with respect to a particular atom type. | Class | org.openscience.cdk.tools | CDK |
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LonePairGenerator | Generate the symbols for lone pairs. | Class | org.openscience.cdk.renderer.generators | CDK |
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LongestAliphaticChainDescriptor | Class that returns the number of atoms in the longest aliphatic chain. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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MACCSFingerprinter | This fingerprinter generates 166 bit MACCS keys. | Class | org.openscience.cdk.fingerprint | CDK |
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MacroModelFormat | | Class | org.openscience.cdk.io.formats | CDK |
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MannholdLogPDescriptor | Prediction of logP based on the number of carbon and hetero atoms. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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Mapping | A Mapping is an relation between two ChemObjects in a non-chemical entity. | Class | org.openscience.cdk | CDK |
|
Mapping | A Mapping is an relation between two ChemObjects in a non-chemical entity. | Class | org.openscience.cdk.silent | CDK |
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MappingGenerator | | Class | org.openscience.cdk.renderer.generators | CDK |
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MappingGenerator .AtomAtomMappingLineColor | The width on screen of an atom-atom mapping line. | Class | org.openscience.cdk.renderer.generators | CDK |
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MappingGenerator .MappingLineWidth | The width on screen of an atom-atom mapping line. | Class | org.openscience.cdk.renderer.generators | CDK |
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MappingGenerator .ShowAtomAtomMapping | Boolean by which atom-atom mapping depiction can be temporarily disabled. | Class | org.openscience.cdk.renderer.generators | CDK |
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MassAtom | This class matches an atom based on the atomic mass. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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MassToFormulaTool | Tool to determine molecular formula consistent with a given accurate mass. | Class | org.openscience.cdk.formula | CDK |
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Match | Holds matching query and target nodes. | Class | org.openscience.cdk.smsd.algorithm.vflib.map | CDK |
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MathTools | Class providing convenience methods for simple mathematical operations. | Class | org.openscience.cdk.math | CDK |
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Matrix | This class contains a matrix. | Class | org.openscience.cdk.math | CDK |
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MatrixNotInvertibleException | | Class | org.openscience.cdk.graph.invariant.exception | CDK |
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McGregor | Class which reports MCS solutions based on the McGregor algorithm The SMSD algorithm is described in this paper. | Class | org.openscience.cdk.smsd.algorithm.mcgregor | CDK |
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McGregorChecks | Class to perform check/methods for McGregor class. | Class | org.openscience.cdk.smsd.algorithm.mcgregor | CDK |
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McgregorHelper | Helper Class for McGregor algorithm. | Class | org.openscience.cdk.smsd.algorithm.mcgregor | CDK |
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MCSPlus | This class handles MCS plus algorithm which is a combination of c-clique algorithm and McGregor algorithm. | Class | org.openscience.cdk.smsd.algorithm.mcsplus | CDK |
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MCSPlusHandler | This class acts as a handler class for MCSPlus algorithm. | Class | org.openscience.cdk.smsd.algorithm.mcsplus | CDK |
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MDEDescriptor | Calculates the Molecular Distance Edge descriptor described in . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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MDLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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MDLMolConvention | | Class | org.openscience.cdk.io.cml | CDK |
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MDLReader | Reads a molecule from the original MDL MOL or SDF file . | Class | org.openscience.cdk.io | CDK |
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MDLRXNFormat | | Class | org.openscience.cdk.io.formats | CDK |
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MDLRXNReader | Reads a molecule from an MDL RXN file . | Class | org.openscience.cdk.io | CDK |
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MDLRXNV2000Reader | Reads a molecule from an MDL RXN file . | Class | org.openscience.cdk.io | CDK |
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MDLRXNV3000Format | | Class | org.openscience.cdk.io.formats | CDK |
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MDLRXNV3000Reader | Class that implements the new MDL mol format introduced in August 2002. | Class | org.openscience.cdk.io | CDK |
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MDLRXNWriter | Writes a reaction to a MDL rxn or SDF file. | Class | org.openscience.cdk.io | CDK |
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MDLV2000Format | | Class | org.openscience.cdk.io.formats | CDK |
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MDLV2000Reader | Reads content from MDL molfiles and SD files. | Class | org.openscience.cdk.io | CDK |
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MDLV2000Writer | Writes MDL molfiles, which contains a single molecule (see ). | Class | org.openscience.cdk.io | CDK |
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MDLV3000Format | | Class | org.openscience.cdk.io.formats | CDK |
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MDLV3000Reader | Class that implements the MDL mol V3000 format. | Class | org.openscience.cdk.io | CDK |
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MDMolecule | | Class | org.openscience.cdk.libio.md | CDK |
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MDMoleculeConvention | | Class | org.openscience.cdk.io.cml | CDK |
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MDMoleculeCustomizer | Customize persistence of MDMolecule by adding support for residues and charge groups. | Class | org.openscience.cdk.libio.cml | CDK |
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MinimalPathIterator | Iterates over all shortest paths between two vertices in an undirected, unweighted graph. | Class | org.openscience.cdk.graph | CDK |
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MM2AtomTypeMatcher | Class implements methods to assign mmff94 atom types for a specific atom in an molecule. | Class | org.openscience.cdk.atomtype | CDK |
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MM2BasedAtomTypePattern | Class stores hose code patterns to identify mm2 force field atom types. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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MM2BasedParameterSetReader | AtomType list configurator that uses the ParameterSet originally defined in mm2. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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MMElementRule | This class validate if the occurrence of the IElements in the IMolecularFormula, for metabolites, are into a maximal limit according paper: . | Class | org.openscience.cdk.formula.rules | CDK |
|
MMElementRule .Database | A enumeration of the possible databases according the rules | Class | org.openscience.cdk.formula.rules | CDK |
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MMElementRule .RangeMass | A enumeration of the possible mass range according the rules | Class | org.openscience.cdk.formula.rules | CDK |
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MMFF94AtomTypeMatcher | Class implements methods to assign mmff94 atom types for a specific atom in an molecule. | Class | org.openscience.cdk.atomtype | CDK |
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MMFF94BasedAtomTypePattern | Class stores hose code patterns to identify mm2 force field atom typesAuthor:chhoppeCreated on:2004-09-07 | Class | org.openscience.cdk.modeling.builder3d | CDK |
|
MMFF94BasedParameterSetReader | AtomType list configurator that uses the ParameterSet originally defined in mmff94. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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MMFF94ParametersCall | Set the right atoms order to get the parameters. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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MMFF94PartialCharges | The calculation of the MMFF94 partial charges. | Class | org.openscience.cdk.charges | CDK |
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MMODFormat | | Class | org.openscience.cdk.io.formats | CDK |
|
ModelBuilder3D | The main class to generate the 3D coordinates of a molecule ModelBuilder3D. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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Mol2Format | | Class | org.openscience.cdk.io.formats | CDK |
|
Mol2Reader | Reads a molecule from an Mol2 file, such as written by Sybyl. | Class | org.openscience.cdk.io | CDK |
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Mol2Writer | An output Writer that writes molecular data into the Tripos Mol2 format. | Class | org.openscience.cdk.io | CDK |
|
MolecularFormula | Class defining a molecular formula object. | Class | org.openscience.cdk.formula | CDK |
|
MolecularFormula | Class defining a molecular formula object. | Class | org.openscience.cdk.silent | CDK |
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MolecularFormulaChecker | Validate a molecular formula given in IMolecularformula object. | Class | org.openscience.cdk.formula | CDK |
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MolecularFormulaManipulator | Class with convenience methods that provide methods to manipulate IMolecularFormula's. | Class | org.openscience.cdk.tools.manipulator | CDK |
|
MolecularFormulaRange | Class defining a expanded molecular formula object. | Class | org.openscience.cdk.formula | CDK |
|
MolecularFormulaRangeManipulator | Class with convenience methods that provide methods to manipulate MolecularFormulaRange's. | Class | org.openscience.cdk.tools.manipulator | CDK |
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MolecularFormulaSet | Class defining an set object of MolecularFormulas. | Class | org.openscience.cdk.formula | CDK |
|
MolecularFormulaSet | Class defining an set object of MolecularFormulas. | Class | org.openscience.cdk.silent | CDK |
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MolecularFormulaSetManipulator | Class with convenience methods that provide methods to manipulate MolecularFormulaSet's. | Class | org.openscience.cdk.tools.manipulator | CDK |
|
Molecule | Represents the concept of a chemical molecule, an object composed of atoms connected by bonds. | Class | org.openscience.cdk | CDK |
|
Molecule | Represents the concept of a chemical molecule, an object composed of atoms connected by bonds. | Class | org.openscience.cdk.silent | CDK |
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MoleculeBuilder | Takes in parsed Tokens from NomParser and contains rules to convert those tokens to a Molecule. | Class | org.openscience.cdk.iupac.parser | CDK |
|
MoleculeFactory | This class contains methods for generating simple organic molecules. | Class | org.openscience.cdk.templates | CDK |
|
MoleculeFeaturesTool | Utility that helps determine which data features are present. | Class | org.openscience.cdk.tools.features | CDK |
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MoleculeFromSignatureBuilder | Builds a molecule from a signature. | Class | org.openscience.cdk.signature | CDK |
|
MoleculeGraphs | Utility class to create a molecule graph for use with JGraphT. | Class | org.openscience.cdk.graph | CDK |
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MoleculeSanityCheck | Class that cleans a molecule before MCS search. | Class | org.openscience.cdk.smsd.tools | CDK |
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MoleculeSet | A set of molecules, for example those taking part in a reaction. | Class | org.openscience.cdk | CDK |
|
MoleculeSet | A set of molecules, for example those taking part in a reaction. | Class | org.openscience.cdk.silent | CDK |
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MoleculeSetManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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MoleculeSetRenderer | A general renderer for IChemModels, IReactions, and IMolecules. | Class | org.openscience.cdk.renderer | CDK |
|
MoleculeSignature | A molecule signature is a way to produce AtomSignatures and to get the canonical signature string for a molecule. | Class | org.openscience.cdk.signature | CDK |
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MoleculeSignatureLabellingAdaptor | | Class | org.openscience.cdk.smsd.labelling | CDK |
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MolHandler | Class that handles molecules for MCS search. | Class | org.openscience.cdk.smsd.tools | CDK |
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MomentOfInertiaDescriptor | A descriptor that calculates the moment of inertia and radius of gyration. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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Monomer | A Monomer is an AtomContainer which stores additional monomer specific informations for a group of Atoms. | Class | org.openscience.cdk | CDK |
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Monomer | A Monomer is an AtomContainer which stores additional monomer specific informations for a group of Atoms. | Class | org.openscience.cdk.silent | CDK |
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MOPAC2002Format | | Class | org.openscience.cdk.io.formats | CDK |
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MOPAC7Format | | Class | org.openscience.cdk.io.formats | CDK |
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MOPAC93Format | | Class | org.openscience.cdk.io.formats | CDK |
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MOPAC97Format | | Class | org.openscience.cdk.io.formats | CDK |
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MorganNumbersTools | Tool for calculating Morgan numbers . | Class | org.openscience.cdk.graph.invariant | CDK |
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MoSSOutputFormat | | Class | org.openscience.cdk.io.formats | CDK |
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MoSSOutputReader | Reader for MoSS output files which present the results of a substructure mining study. | Class | org.openscience.cdk.io | CDK |
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MoveTo | A MoveTo path element moves the drawing 'pen' without making any lines or curves and is commonly used to start a path or make gaps in the path. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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MPQCFormat | | Class | org.openscience.cdk.io.formats | CDK |
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MurckoFragmenter | An implementation of the Murcko fragmenation method . | Class | org.openscience.cdk.fragment | CDK |
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NeighborList | Creates a list of atoms neighboring each atom in the molecule. | Class | org.openscience.cdk.geometry.surface | CDK |
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NitrogenRule | This class validate if the rule of nitrogen is kept. | Class | org.openscience.cdk.formula.rules | CDK |
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NNAdductFormula | | Class | org.openscience.cdk.nonotify | CDK |
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NNAminoAcid | | Class | org.openscience.cdk.nonotify | CDK |
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NNAtom | | Class | org.openscience.cdk.nonotify | CDK |
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NNAtomContainer | | Class | org.openscience.cdk.nonotify | CDK |
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NNAtomContainerSet | | Class | org.openscience.cdk.nonotify | CDK |
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NNAtomParity | | Class | org.openscience.cdk.nonotify | CDK |
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NNAtomType | | Class | org.openscience.cdk.nonotify | CDK |
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NNBioPolymer | | Class | org.openscience.cdk.nonotify | CDK |
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NNBond | | Class | org.openscience.cdk.nonotify | CDK |
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NNChemFile | | Class | org.openscience.cdk.nonotify | CDK |
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NNChemModel | | Class | org.openscience.cdk.nonotify | CDK |
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NNChemObject | | Class | org.openscience.cdk.nonotify | CDK |
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NNChemSequence | | Class | org.openscience.cdk.nonotify | CDK |
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NNCrystal | | Class | org.openscience.cdk.nonotify | CDK |
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NNElectronContainer | | Class | org.openscience.cdk.nonotify | CDK |
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NNElement | | Class | org.openscience.cdk.nonotify | CDK |
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NNFragmentAtom | Class to represent an IPseudoAtom which embeds an IAtomContainer. | Class | org.openscience.cdk.nonotify | CDK |
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NNIsotope | | Class | org.openscience.cdk.nonotify | CDK |
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NNLonePair | | Class | org.openscience.cdk.nonotify | CDK |
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NNMapping | | Class | org.openscience.cdk.nonotify | CDK |
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NNMolecularFormula | | Class | org.openscience.cdk.nonotify | CDK |
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NNMolecularFormulaSet | | Class | org.openscience.cdk.nonotify | CDK |
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NNMolecule | | Class | org.openscience.cdk.nonotify | CDK |
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NNMoleculeSet | | Class | org.openscience.cdk.nonotify | CDK |
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NNMonomer | | Class | org.openscience.cdk.nonotify | CDK |
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NNPDBAtom | | Class | org.openscience.cdk.nonotify | CDK |
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NNPDBMonomer | | Class | org.openscience.cdk.nonotify | CDK |
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NNPDBPolymer | | Class | org.openscience.cdk.nonotify | CDK |
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NNPDBStructure | | Class | org.openscience.cdk.nonotify | CDK |
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NNPolymer | | Class | org.openscience.cdk.nonotify | CDK |
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NNPseudoAtom | | Class | org.openscience.cdk.nonotify | CDK |
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NNReaction | | Class | org.openscience.cdk.nonotify | CDK |
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NNReactionScheme | | Class | org.openscience.cdk.nonotify | CDK |
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NNReactionSet | | Class | org.openscience.cdk.nonotify | CDK |
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NNRing | | Class | org.openscience.cdk.nonotify | CDK |
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NNRingSet | | Class | org.openscience.cdk.nonotify | CDK |
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NNSingleElectron | | Class | org.openscience.cdk.nonotify | CDK |
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NNStrand | | Class | org.openscience.cdk.nonotify | CDK |
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Node | All AST nodes must implement this interface. | Interface | org.openscience.cdk.smiles.smarts.parser | CDK |
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NodeBuilder | Class for building/storing nodes (atoms) in the graph with atom query capabilities. | Class | org.openscience.cdk.smsd.algorithm.vflib.builder | CDK |
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NomParser | A class partly generated by JavaCC which breaks down the chemical name into computable subparts and passes these parts to the MoleculeBuilder. | Class | org.openscience.cdk.iupac.parser | CDK |
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NomParserConstants | Token literal values and constants. | Interface | org.openscience.cdk.iupac.parser | CDK |
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NomParserTokenManager | | Class | org.openscience.cdk.iupac.parser | CDK |
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NonCHHeavyAtom | This matcher any heavy atom that is not C or H. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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NoNotificationChemObjectBuilder | | Class | org.openscience.cdk.nonotify | CDK |
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Normalizer | Adjusts parts of an AtomContainer to the congiguratin of a fragment. | Class | org.openscience.cdk.normalize | CDK |
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NoSuchAtomException | Exception that is thrown when an Atom is requested or required that does not exist in the relevant environment. | Class | org.openscience.cdk.exception | CDK |
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NoSuchAtomTypeException | Exception that may be thrown when an atom type is looked up or perceived but no such atom type was found. | Class | org.openscience.cdk.exception | CDK |
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NumericalSurface | A class representing the solvent acessible surface area surface of a molecule. | Class | org.openscience.cdk.geometry.surface | CDK |
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NWChemFormat | | Class | org.openscience.cdk.io.formats | CDK |
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OneElectronJob | Calculates the orbitals and orbital energies of electron systems without electron electron interactions | Class | org.openscience.cdk.math.qm | CDK |
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OptionIOSetting | An class for a reader setting which must be found in the list of possible settings. | Class | org.openscience.cdk.io.setting | CDK |
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Orbit | A list of atom indices, and the label of the orbit. | Class | org.openscience.cdk.signature | CDK |
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Orbitals | This class represents a set of orbitalsAuthor:Stephan Michels Created on:2001-06-14 | Class | org.openscience.cdk.math.qm | CDK |
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OrderQueryBond | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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OrderQueryBond | This matches a bond with a certain bond order. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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OrderQueryBondOrderOnly | IQueryBond that matches IBond object only based on bond order, and disregarding any aromaticity flag. | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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OvalElement | An oval element (should) have both a width and a height. | Class | org.openscience.cdk.renderer.elements | CDK |
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OverlapResolver | Helper class for Structure Diagram Generation. | Class | org.openscience.cdk.layout | CDK |
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OWLAtomTypeHandler | SAX Handler for the OWLAtomTypeReader. | Class | org.openscience.cdk.config.atomtypes | CDK |
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OWLAtomTypeMappingHandler | SAX Handler for the OWLAtomTypeMappingReader. | Class | org.openscience.cdk.config.atomtypes | CDK |
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OWLAtomTypeMappingReader | XML Reader for the OWLBasedAtomTypeConfigurator. | Class | org.openscience.cdk.config.atomtypes | CDK |
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OWLAtomTypeReader | XML Reader for the OWLBasedAtomTypeConfigurator. | Class | org.openscience.cdk.config.atomtypes | CDK |
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OWLBasedAtomTypeConfigurator | AtomType resource that reads the atom type configuration from an OWL file. | Class | org.openscience.cdk.config | CDK |
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OWLFile | Dictionary with entries build from an OWL file. | Class | org.openscience.cdk.dict | CDK |
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OWLReact | Dictionary with entries build from an OWL React. | Class | org.openscience.cdk.dict | CDK |
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ParameterReact | Class which defines the allowed parameters of a reaction. | Class | org.openscience.cdk.reaction.type.parameters | CDK |
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ParseException | This exception is thrown when parse errors are encountered. | Class | org.openscience.cdk.iupac.parser | CDK |
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ParseException | This exception is thrown when parse errors are encountered. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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PartialAtomicChargeColors | Class defining the color which with atoms are colored. | Class | org.openscience.cdk.renderer.color | CDK |
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PartialFilledStructureMerger | Randomly generates a single, connected, correctly bonded structure from a number of fragments. | Class | org.openscience.cdk.structgen.stochastic | CDK |
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PartialPiChargeDescriptor | The calculation of pi partial charges in pi-bonded systems of an heavy atom was made by Saller-Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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PartialSigmaChargeDescriptor | The calculation of sigma partial charges in sigma-bonded systems of an heavy atom was made by Marsilli-Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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PartialTChargeMMFF94Descriptor | The calculation of total partial charges of an heavy atom is based on MMFF94 model. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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PartialTChargePEOEDescriptor | The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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Path | | Class | org.openscience.cdk.ringsearch | CDK |
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PathBuilder | Builder class for paths. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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PathEdge | | Class | org.openscience.cdk.smsd.ring | CDK |
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PathElement | | Class | org.openscience.cdk.renderer.elements.path | CDK |
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PathElement | A path composed of points. | Class | org.openscience.cdk.renderer.elements | CDK |
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PathGraph | | Class | org.openscience.cdk.smsd.ring | CDK |
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PathTools | Tools class with methods for handling molecular graphs. | Class | org.openscience.cdk.graph | CDK |
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PCCompoundASNReader | Reads an object from ASN formated input for PubChem Compound entries. | Class | org.openscience.cdk.io | CDK |
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PCCompoundXMLReader | Reads an object from ASN. | Class | org.openscience.cdk.io | CDK |
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PCModelFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PCSubstanceXMLReader | Reads an object from ASN formated input for PubChem Compound entries. | Class | org.openscience.cdk.io | CDK |
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PDBAtom | Represents the idea of an atom as used in PDB files. | Class | org.openscience.cdk.protein.data | CDK |
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PDBAtom | Represents the idea of an atom as used in PDB files. | Class | org.openscience.cdk.silent | CDK |
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PDBAtomCustomizer | Customizer for the libio-cml Convertor to be able to export details forAuthor:egonwBelongs to the set:libio-cml-customizersCreated on:2005-05-04Requires:java1. | Class | org.openscience.cdk.libio.cml | CDK |
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PDBConvention | This is a lousy implementation, though. | Class | org.openscience.cdk.io.cml | CDK |
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PDBFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PDBMLFormat | XML version of the PDB format. | Class | org.openscience.cdk.io.formats | CDK |
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PDBMonomer | Represents the idea of an monomer as used in PDB files. | Class | org.openscience.cdk.protein.data | CDK |
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PDBMonomer | Represents the idea of an monomer as used in PDB files. | Class | org.openscience.cdk.silent | CDK |
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PDBPolymer | An entry in the PDB database. | Class | org.openscience.cdk.protein.data | CDK |
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PDBPolymer | An entry in the PDB database. | Class | org.openscience.cdk.silent | CDK |
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PDBReader | Reads the contents of a PDBFile. | Class | org.openscience.cdk.io | CDK |
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PDBStrand | An entry in the PDB database. | Class | org.openscience.cdk.protein.data | CDK |
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PDBStructure | Holder for secundary protein structure elements. | Class | org.openscience.cdk.protein.data | CDK |
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PDBStructure | Holder for secundary protein structure elements. | Class | org.openscience.cdk.silent | CDK |
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PDBWriter | Saves small molecules in a rudimentary PDB format. | Class | org.openscience.cdk.io | CDK |
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PeriodicGroupNumberAtom | This matcher checks the periodic group number of an atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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PeriodicTable | Represents elements of the Periodic Table. | Class | org.openscience.cdk.tools.periodictable | CDK |
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PeriodicTablePositionDescriptor | This class returns the period in the periodic table of an atom belonging to an atom container This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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Permutor | General permutation generator, that uses orderly generation by ranking and unranking. | Class | org.openscience.cdk.smsd.labelling | CDK |
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PetitjeanNumberDescriptor | According to the Petitjean definition, the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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PetitjeanShapeIndexDescriptor | Evaluates the Petitjean shape indices, These original Petitjean number was described by Petitjean () | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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PharmacophoreAngleBond | Represents an angle relationship between three pharmacophore groups. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreAtom | A representation of a pharmacophore group. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreBond | Represents a distance relationship between two pharmacophore groups. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreMatcher | Identifies atoms whose 3D arrangement matches a specified pharmacophore query. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreQuery | Represents a colleciton of pharmacophore groups and constraints. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreQueryAngleBond | Represents a pharmacophore query angle constraint. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreQueryAtom | Represents a query pharmacophore group. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreQueryBond | Represents a pharmacophore query distance constraint. | Class | org.openscience.cdk.pharmacophore | CDK |
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PharmacophoreUtils | Provides some utility methods for pharmacophore handling. | Class | org.openscience.cdk.pharmacophore | CDK |
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PhysicalConstants | An class providing predefined properties of physical constants. | Class | org.openscience.cdk | CDK |
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PiBondingMovementReaction | IReactionProcess which tries to reproduce the delocalization of electrons which are unsaturated bonds from conjugated rings. | Class | org.openscience.cdk.reaction.type | CDK |
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PiContactDetectionDescriptor | This class checks if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly | Class | org.openscience.cdk.qsar.descriptors.atompair | CDK |
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PiElectronegativity | Calculation of the electronegativity of orbitals of a molecule by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q). | Class | org.openscience.cdk.charges | CDK |
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PiElectronegativityDescriptor | Pi electronegativity is given by X = a + bq + c(q*q) This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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PMPConvention | | Class | org.openscience.cdk.io.cml | CDK |
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PMPFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PMPReader | Reads an frames from a PMP formated input. | Class | org.openscience.cdk.io | CDK |
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Point | | Class | org.openscience.cdk.graph.rebond | CDK |
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Point2dDifference | Difference between two boolean[]'s. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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Point3dDifference | Difference between two boolean[]'s. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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Polarizability | Calculation of the polarizability of a molecule by the method of Kang and Jhon and Gasteiger based on and | Class | org.openscience.cdk.charges | CDK |
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Polymer | Subclass of Molecule to store Polymer specific attributes that a Polymer has. | Class | org.openscience.cdk | CDK |
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Polymer | Subclass of Molecule to store Polymer specific attributes that a Polymer has. | Class | org.openscience.cdk.silent | CDK |
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PostFilter | Class that cleans redundant mappings from the solution set. | Class | org.openscience.cdk.smsd.filters | CDK |
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POVRayFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PQSChemFormat | | Class | org.openscience.cdk.io.formats | CDK |
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Primes | | Class | org.openscience.cdk.math | CDK |
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ProblemMarker | Tool to mark IChemObject's as having a problem. | Class | org.openscience.cdk.validate | CDK |
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ProductsBoxGenerator | Generate the symbols for radicals. | Class | org.openscience.cdk.renderer.generators | CDK |
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Projector | Tool to make projections from 3D to 2DKeywords:projection in 2D | Class | org.openscience.cdk.geometry | CDK |
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PropertiesListener | Answers the questions by looking up the values in a Properties object. | Class | org.openscience.cdk.io.listener | CDK |
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ProteinBuilderTool | Class that facilitates building protein structures. | Class | org.openscience.cdk.tools | CDK |
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ProteinPocketFinder | The detection of pocket and cavities in a bioPolymer is done similar to the program TODO: Optimisation of the cubic grid placement | Class | org.openscience.cdk.protein | CDK |
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ProtonAffinityHOSEDescriptor | This class returns the proton affinity of an atom containing. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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ProtonTotalPartialChargeDescriptor | The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE). | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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PseudoAtom | Represents the idea of a non-chemical atom-like entity, like Me, R, X, Phe, His, etc. | Class | org.openscience.cdk | CDK |
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PseudoAtom | Represents the idea of a non-chemical atom-like entity, like Me, R, X, Phe, His, etc. | Class | org.openscience.cdk.silent | CDK |
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PubChemASNFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemCompoundsXMLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemCompoundXMLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubchemFingerprinter | Generates a Pubchem fingerprint for a molecule. | Class | org.openscience.cdk.fingerprint | CDK |
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PubChemFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemSubstancesASNFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemSubstancesXMLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemSubstanceXMLFormat | | Class | org.openscience.cdk.io.formats | CDK |
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PubChemXMLHelper | Helper class to parse PubChem XML documents. | Class | org.openscience.cdk.io.pubchemxml | CDK |
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QChemFormat | | Class | org.openscience.cdk.io.formats | CDK |
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QSARConvention | This is an implementation for the CDK convention. | Class | org.openscience.cdk.io.cml | CDK |
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QSARCustomizer | Customizer for the libio-cml Convertor to be able to export details for QSAR descriptors calculated for Molecules. | Class | org.openscience.cdk.libio.cml | CDK |
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QuadTo | Make a quadratic curve in the path. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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Quaternion | This class handles quaternions. | Class | org.openscience.cdk.math | CDK |
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QueryAtomContainer | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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QueryAtomContainerCreator | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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QueryCompiler | This class creates an template for MCS/substructure query. | Class | org.openscience.cdk.smsd.algorithm.vflib.query | CDK |
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QueryProcessor | | Class | org.openscience.cdk.smsd.algorithm.mcgregor | CDK |
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Queue | | Class | org.openscience.cdk.ringsearch | CDK |
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RadicalChargeSiteInitiationHReaction | IReactionProcess which participate mass spectrum process. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalChargeSiteInitiationReaction | IReactionProcess which participate mass spectrum process. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalGenerator | Generate the symbols for radicals. | Class | org.openscience.cdk.renderer.generators | CDK |
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RadicalSiteHrAlphaReaction | This reaction could be represented as [A*]-(C)_2-C3[H] => A([H])-(C_2)-[C3*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteHrBetaReaction | This reaction could be represented as [A*]-(C)_3-C4[H] => A([H])-(C_3)-[C4*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteHrDeltaReaction | This reaction could be represented as [A*]-(C)_4-C5[H] => A([H])-(C_4)-[C5*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteHrGammaReaction | This reaction could be represented as [A*]-C1-C2-C3[H] => A([H])-C1-C2-[C3*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteInitiationHReaction | IReactionProcess which participate mass spectrum process. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteInitiationReaction | IReactionProcess which participate mass spectrum process. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteIonizationMechanism | This mechanism extracts an atom because of the stabilization of a radical. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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RadicalSiteRearrangementMechanism | This mechanism displaces an Atom or substructure (R) from one position to an other. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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RadicalSiteRrAlphaReaction | This reaction could be represented as [A*]-(C)_2-C3[R] => A([RH])-(C_2)-[C3*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteRrBetaReaction | This reaction could be represented as [A*]-(C)_3-C4[R] => A([R])-(C_3)-[C4*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteRrDeltaReaction | This reaction could be represented as [A*]-(C)_4-C5[R] => A([R])-(C_4)-[C5*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RadicalSiteRrGammaReaction | This reaction could be represented as [A*]-(C)_5-C6[R] => A([R])-(C_5)-[C6*]. | Class | org.openscience.cdk.reaction.type | CDK |
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RandomAccessReader | Random access to text files of compounds. | Class | org.openscience.cdk.io.random | CDK |
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RandomAccessSDFReader | Random access of SDF file. | Class | org.openscience.cdk.io.random | CDK |
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RandomGenerator | RandomGenerator is a generator of Constitutional Isomers. | Class | org.openscience.cdk.structgen | CDK |
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RandomNumbersTool | Class supplying useful methods to generate random numbers. | Class | org.openscience.cdk.math | CDK |
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RasmolColors | Atom coloring following RasMol/Chime Color scheme http://www. | Class | org.openscience.cdk.renderer.color | CDK |
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RawCopyFormat | | Class | org.openscience.cdk.io.formats | CDK |
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RDBERule | Ring Double Bond Equivalents (RDBE) or Double Bond Equivalents (DBE) are calculated from valence values of | Class | org.openscience.cdk.formula.rules | CDK |
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RDFCalculator | Calculator of radial distribution functions. | Class | org.openscience.cdk.geometry | CDK |
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RDFProtonDescriptor_G3R | This class calculates G3R proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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RDFProtonDescriptor_GDR | This class calculates GDR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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RDFProtonDescriptor_GHR | This class calculates GHR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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RDFProtonDescriptor_GHR_topol | This class calculates GHR topological proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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RDFProtonDescriptor_GSR | This class calculates GDR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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ReactantsBoxGenerator | Generate the symbols for radicals. | Class | org.openscience.cdk.renderer.generators | CDK |
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Reaction | Represents the idea of a chemical reaction. | Class | org.openscience.cdk | CDK |
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Reaction | Represents the idea of a chemical reaction. | Class | org.openscience.cdk.silent | CDK |
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ReactionArrowGenerator | Generate the arrow for a reaction. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionBoxGenerator | Generate the symbols for radicals. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionChain | Classes that extends the definition of reaction to a chain reaction. | Class | org.openscience.cdk.reaction | CDK |
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ReactionEngine | The base class for all chemical reactions objects in this cdk. | Class | org.openscience.cdk.reaction | CDK |
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ReactionManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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ReactionPlusGenerator | Generate the arrow for a reaction. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionRenderer | A general renderer for IChemModels, IReactions, and IMolecules. | Class | org.openscience.cdk.renderer | CDK |
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ReactionSceneGenerator | Generator for general reaction scene components. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionSceneGenerator .ArrowHeadWidth | Double which indicates how wide the arrow head is in screen pixels. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionSceneGenerator .ShowReactionBoxes | Boolean that indicates if boxes are drawn around the reaction. | Class | org.openscience.cdk.renderer.generators | CDK |
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ReactionScheme | Classes that extends the definition of reaction to a scheme. | Class | org.openscience.cdk | CDK |
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ReactionScheme | Classes that extends the definition of reaction to a scheme. | Class | org.openscience.cdk.silent | CDK |
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ReactionSchemeManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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ReactionSet | A set of reactions, for example those taking part in a reaction. | Class | org.openscience.cdk | CDK |
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ReactionSet | A set of reactions, for example those taking part in a reaction. | Class | org.openscience.cdk.silent | CDK |
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ReactionSetManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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ReactionSetRenderer | A general renderer for IChemModels, IReactions, and IMolecules. | Class | org.openscience.cdk.renderer | CDK |
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ReactionSpecification | Class that is used to distribute reactions specifications. | Class | org.openscience.cdk.reaction | CDK |
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ReaderEvent | Signals that something has happened in a file reader. | Class | org.openscience.cdk.io | CDK |
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ReaderFactory | A factory for creating ChemObjectReaders. | Class | org.openscience.cdk.io | CDK |
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RearrangementAnionReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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RearrangementCationReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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RearrangementChargeMechanism | This mechanism displaces the charge(radical, charge + or charge -) because of a double bond which is associated. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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RearrangementLonePairReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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RearrangementRadicalReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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RebondTool | Provides tools to rebond a molecule from 3D coordinates only. | Class | org.openscience.cdk.graph.rebond | CDK |
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RectangleElement | A rectangle, with width and height. | Class | org.openscience.cdk.renderer.elements | CDK |
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RecursiveSmartsAtom | This matches recursive smarts atoms. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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RemovingSEofBMechanism | This mechanism extracts a single electron from a bonding orbital which located in an bond. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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RemovingSEofNBMechanism | This mechanism extracts a single electron from a non-bonding orbital which located in a ILonePair container. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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RendererModel | Model for IRenderer that contains settings for drawing objects. | Class | org.openscience.cdk.renderer | CDK |
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RendererModel .ColorHash | The color hash is used to color substructures. | Class | org.openscience.cdk.renderer | CDK |
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RendererModel .ExternalHighlightColor | The color used to highlight external selections. | Class | org.openscience.cdk.renderer | CDK |
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Residue | A residue is a named, numbered collection of atoms in an MDMolecule. | Class | org.openscience.cdk.libio.md | CDK |
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RGraph | This class implements the Resolution Graph (RGraph). | Class | org.openscience.cdk.isomorphism.mcss | CDK |
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RGroup | Represents a single substitute structure in an RGroupList. | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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RGroupList | Represents a list of Rgroup substitutes to be associated with someAuthor:Mark RijnbeekKeywords:Rgroup, R group, R-group | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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RGroupQuery | Represents information contained in a Symyx RGfile (R-group query file). | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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RGroupQueryFormat | Format for Symyx RGfiles (Rgroup query files). | Class | org.openscience.cdk.io.formats | CDK |
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RGroupQueryReader | A reader for Symyx' Rgroup files (RGFiles). | Class | org.openscience.cdk.io | CDK |
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RGroupQueryWriter | A writer for Symyx' Rgroup files (RGFiles). | Class | org.openscience.cdk.io | CDK |
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Ring | Class representing a ring structure in a molecule. | Class | org.openscience.cdk | CDK |
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Ring | Class representing a ring structure in a molecule. | Class | org.openscience.cdk.silent | CDK |
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RingAtom | This matches an atom in a specific size ring. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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RingBond | This smarts bond matches any bond that is in a ring. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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RingElement | | Class | org.openscience.cdk.renderer.elements | CDK |
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RingFilter | | Class | org.openscience.cdk.smsd.ring | CDK |
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RingFinder | | Interface | org.openscience.cdk.smsd.ring | CDK |
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RingGenerator | Generates just the aromatic indicators for rings : circles, or light-gray inner bonds, depending on the value of CDKStyleAromaticity. | Class | org.openscience.cdk.renderer.generators | CDK |
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RingGenerator .CDKStyleAromaticity | Depicts aromaticity of rings in the original CDK style. | Class | org.openscience.cdk.renderer.generators | CDK |
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RingGenerator .RingProportion | The proportion of a ring bounds to use to draw the ring. | Class | org.openscience.cdk.renderer.generators | CDK |
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RingGenerator .ShowAromaticity | | Class | org.openscience.cdk.renderer.generators | CDK |
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RingIdentifierAtom | This encapsulates an atom with a ring identifier, with an optional ring bond specified. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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RingManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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RingMembershipAtom | This query atom matches any atom with a certain number of SSSR. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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RingPartitioner | Partitions a RingSet into RingSets of connected rings. | Class | org.openscience.cdk.ringsearch | CDK |
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RingPlacer | Class providing methods for generating coordinates for ring atoms. | Class | org.openscience.cdk.layout | CDK |
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RingSet | Maintains a set of Ring objects. | Class | org.openscience.cdk | CDK |
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RingSet | Maintains a set of Ring objects. | Class | org.openscience.cdk.silent | CDK |
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RingSetManipulator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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RingSizeComparator | | Class | org.openscience.cdk.tools.manipulator | CDK |
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RMap | An RMap implements the association between an edge (bond) in G1 and an edge (bond) in G2, G1 and G2 being the compared graphs in a RGraph context. | Class | org.openscience.cdk.isomorphism.mcss | CDK |
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RNode | Node of the resolution graphe (RGraph) An RNode represents an association betwwen two edges of the source graphs G1 and G2 that are compared. | Class | org.openscience.cdk.isomorphism.mcss | CDK |
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RotatableBondsCountDescriptor | The number of rotatable bonds is given by the SMARTS specified by Daylight on This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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RssWriter | Generates an RSS feed. | Class | org.openscience.cdk.io | CDK |
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RuleOfFiveDescriptor | This Class contains a method that returns the number failures of the Lipinski's Rule Of 5. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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SaturationChecker | Provides methods for checking whether an atoms valences are saturated with respect to a particular atom type. | Class | org.openscience.cdk.tools | CDK |
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SDFFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SDFWriter | Writes MDL SD files (). | Class | org.openscience.cdk.io | CDK |
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SetReactionCenter | Class extension of ParameterReact class which defines if a reaction is set already the reaction centerAuthor:miguelrojasch | Class | org.openscience.cdk.reaction.type.parameters | CDK |
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SharingAnionReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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SharingChargeDBReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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SharingChargeSBReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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SharingElectronMechanism | This mechanism displaces the charge (lonePair) because of deficiency of charge. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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SharingLonePairReaction | IReactionProcess which participate in movement resonance. | Class | org.openscience.cdk.reaction.type | CDK |
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ShelXFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ShelXReader | A reader for ShelX output (RES) files. | Class | org.openscience.cdk.io | CDK |
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ShelXWriter | Serializes a MoleculeSet or a Molecule object to ShelX code. | Class | org.openscience.cdk.io | CDK |
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SigmaElectronegativityDescriptor | Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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SignatureQuotientGraph | A signature quotient graph has a vertex for every signature symmetry class and an edge for each bond in the molecule between atoms in their class. | Class | org.openscience.cdk.signature | CDK |
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SignatureReactionCanoniser | | Class | org.openscience.cdk.smsd.labelling | CDK |
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SilentChemObjectBuilder | | Class | org.openscience.cdk.silent | CDK |
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SimpleBasisSet | This class will generate a simple base set for a atom container. | Class | org.openscience.cdk.math.qm | CDK |
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SimpleCharStream | An implementation of interface CharStream, where the stream is assumed to contain only ASCII characters (without unicode processing). | Class | org.openscience.cdk.iupac.parser | CDK |
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SimpleCharStream | An implementation of interface CharStream, where the stream is assumed to contain only ASCII characters (without unicode processing). | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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SimpleCycle | A cycle in a graph G is a subgraph in which every vertex has even degree. | Class | org.openscience.cdk.ringsearch.cyclebasis | CDK |
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SimpleCycleBasis | Auxiliary class for CycleBasis. | Class | org.openscience.cdk.ringsearch.cyclebasis | CDK |
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SimpleNode | Basic implementation of AST nodes. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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SingleElectron | A Single Electron is an orbital which is occupied by only one electron. | Class | org.openscience.cdk.silent | CDK |
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SingleElectron | A Single Electron is an orbital which is occupied by only one electron. | Class | org.openscience.cdk | CDK |
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SingleElectronDiff | Compares two ISingleElectron classes. | Class | org.openscience.cdk.tools.diff | CDK |
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SingleMapping | This class handles single atom mapping. | Class | org.openscience.cdk.smsd.algorithm.single | CDK |
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SingleMappingHandler | This is a handler class for single atom mappingAuthor:Syed Asad Rahman | Class | org.openscience.cdk.smsd.algorithm.single | CDK |
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SingleStructureRandomGenerator | Randomly generates a single, connected, correctly bonded structure for a given molecular formula. | Class | org.openscience.cdk.structgen | CDK |
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SmallestRingAtom | This smarts atom matches any atom with the smallest SSSR size being a See Also:Serialized FormKeywords:SMARTS | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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Smarts2MQLVisitor | An AST tree visitor. | Class | org.openscience.cdk.smiles.smarts.parser.visitor | CDK |
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SMARTSAtom | Abstract smarts atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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SMARTSBond | Abstract smarts bond. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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SmartsDumpVisitor | An AST Tree visitor. | Class | org.openscience.cdk.smiles.smarts.parser.visitor | CDK |
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SMARTSFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SMARTSParser | This parser implements a nearly complete subset of the SMARTS syntax as defined on Example code using SMARTS substructure search looks like: | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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SMARTSParserConstants | Token literal values and constants. | Interface | org.openscience.cdk.smiles.smarts.parser | CDK |
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SMARTSParserTokenManager | | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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SMARTSParserTreeConstants | | Interface | org.openscience.cdk.smiles.smarts.parser | CDK |
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SMARTSParserVisitor | | Interface | org.openscience.cdk.smiles.smarts.parser | CDK |
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SMARTSQueryTool | This class provides a easy to use wrapper around SMARTS matching functionality. | Class | org.openscience.cdk.smiles.smarts | CDK |
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SmartsQueryVisitor | An AST tree visitor. | Class | org.openscience.cdk.smiles.smarts.parser.visitor | CDK |
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SMILESFIXFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SMILESFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SmilesGenerator | Generates SMILES strings . | Class | org.openscience.cdk.smiles | CDK |
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SmilesParser | Parses a SMILES string and an AtomContainer. | Class | org.openscience.cdk.smiles | CDK |
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SmilesReactionCanoniser | | Class | org.openscience.cdk.smsd.labelling | CDK |
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SMILESReader | This Reader reads files which has one SMILES string on each line, where the format is given as below: | Class | org.openscience.cdk.io | CDK |
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SmilesValencyChecker | Small customization of ValencyHybridChecker suggested by Todd Martin specially tuned for SMILES parsing. | Class | org.openscience.cdk.tools | CDK |
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SMILESWriter | Writes the SMILES strings to a plain text file. | Class | org.openscience.cdk.io | CDK |
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SMSDNormalizer | This class containes set of modules required to clean a molecule before subjecting it for MCS search. | Class | org.openscience.cdk.normalize | CDK |
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SpanningTree | Spanning tree of a molecule. | Class | org.openscience.cdk.graph | CDK |
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SpartanFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SSSRFinder | Finds the Smallest Set of Smallest Rings. | Class | org.openscience.cdk.ringsearch | CDK |
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StabilizationCharges | The stabilization of the positive and the negative charge obtained (e. | Class | org.openscience.cdk.charges | CDK |
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StabilizationPlusChargeDescriptor | The stabilization of the positive charge (e. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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StandardSubstructureSets | | Class | org.openscience.cdk.fingerprint | CDK |
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StereoBond | This query bond matches bonds with specific stereo type. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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StereoTool | Methods to determine or check the stereo class of a set of atoms. | Class | org.openscience.cdk.stereo | CDK |
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StereoTool .SquarePlanarShape | The shape that four atoms take in a plane. | Class | org.openscience.cdk.stereo | CDK |
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StereoTool .StereoClass | Currently unused, but intended for the StereoTool to indicate what it 'means' by an assignment of some atoms to a class. | Class | org.openscience.cdk.stereo | CDK |
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StereoTool .TetrahedralSign | The handedness of a tetrahedron, in terms of the point-plane distance of three of the corners, compared to the fourth. | Class | org.openscience.cdk.stereo | CDK |
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Strand | A Strand is an AtomContainer which stores additional strand specific informations for a group of Atoms. | Class | org.openscience.cdk.silent | CDK |
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Strand | A Strand is an AtomContainer which stores additional strand specific informations for a group of Atoms. | Class | org.openscience.cdk | CDK |
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StringDifference | IDifference between two String. | Class | org.openscience.cdk.tools.diff.tree | CDK |
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StringIOSetting | An class for a reader setting which must be of type String. | Class | org.openscience.cdk.io.setting | CDK |
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StructGenAtomTypeGuesser | AtomTypeMatcher that finds an AtomType by matching the Atom's element symbol. | Class | org.openscience.cdk.atomtype | CDK |
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StructGenMatcher | AtomTypeMatcher that finds an AtomType by matching the Atom's element symbol. | Class | org.openscience.cdk.atomtype | CDK |
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StructureDiagramGenerator | Generates 2D coordinates for a molecule for which only connectivity is known or the coordinates have been discarded for some reason. | Class | org.openscience.cdk.layout | CDK |
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StructureResonanceGenerator | This class try to generate resonance structure for a determinate molecule. | Class | org.openscience.cdk.tools | CDK |
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SubstructureFingerprinter | IFingerprinter that gives a bit set which has a size equal to the number of substructures it was constructed from. | Class | org.openscience.cdk.fingerprint | CDK |
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SVGFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SwingEventRelay | | Class | org.openscience.cdk.controller | CDK |
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SwingGUIListener | Allows processing of IOSetting quesions which are passed to the user by using Swing dialogs. | Class | org.openscience.cdk.io.listener | CDK |
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SwingMouseEventRelay | | Class | org.openscience.cdk.controller | CDK |
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SwissArmyKnife | A set of utilities which did not really fit into any other categoryAuthor:steinbeckCreated on:2001-06-19 | Class | org.openscience.cdk.tools | CDK |
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SybylAtomTypeMatcher | Atom Type matcher for Sybyl atom types. | Class | org.openscience.cdk.atomtype | CDK |
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SybylDescriptorFormat | | Class | org.openscience.cdk.io.formats | CDK |
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SymbolAndChargeQueryAtom | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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SymbolChargeIDQueryAtom | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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SymbolQueryAtom | | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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SymbolSetQueryAtom | A QueryAtom that matches all symbols in this container. | Class | org.openscience.cdk.isomorphism.matchers | CDK |
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SystemOutLoggingTool | the System. | Class | org.openscience.cdk.tools | CDK |
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TaeAminoAcidDescriptor | An implementation of the TAE descriptors for amino acids. | Class | org.openscience.cdk.qsar.descriptors.protein | CDK |
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Tanimoto | Calculates the Tanimoto coefficient for a given pair of two fingerprint bitsets or real valued feature vectors. | Class | org.openscience.cdk.similarity | CDK |
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TargetProcessor | | Class | org.openscience.cdk.smsd.algorithm.mcgregor | CDK |
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TargetProperties | Class for building/storing nodes (atoms) in the graph with atom query capabilities. | Class | org.openscience.cdk.smsd.algorithm.vflib.builder | CDK |
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TautomerizationMechanism | This mechanism produces the tautomerization chemical reaction between two tautomers. | Class | org.openscience.cdk.reaction.mechanism | CDK |
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TautomerizationReaction | IReactionProcess which produces a tautomerization chemical reaction. | Class | org.openscience.cdk.reaction.type | CDK |
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TemplateExtractor | Helper class that help setup a template library of CDK's Builder3D. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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TemplateHandler | Helper class for Structure Diagram Generation. | Class | org.openscience.cdk.layout | CDK |
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TemplateHandler3D | Helper class for ModelBuilder3D. | Class | org.openscience.cdk.modeling.builder3d | CDK |
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Tessellate | Performs a tessellation of the unit sphere. | Class | org.openscience.cdk.geometry.surface | CDK |
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TestClass | | Class | org.openscience.cdk.annotations | CDK |
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TestMethod | | Class | org.openscience.cdk.annotations | CDK |
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TetrahedralChirality | Stereochemistry specification for quadrivalent atoms. | Class | org.openscience.cdk.stereo | CDK |
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TextElement | Text element as used in the chemical drawing. | Class | org.openscience.cdk.renderer.elements | CDK |
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TextGroupElement | A group of text elements, particularly the element symbol (eg: "C") surrounded by other annotations such as mass number, charge, etc. | Class | org.openscience.cdk.renderer.elements | CDK |
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TextGroupElement .Position | Compass-point positions for text element annotation children. | Class | org.openscience.cdk.renderer.elements | CDK |
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TextGUIListener | Allows processing of IOSetting quesions which are passed to the user by using the System. | Class | org.openscience.cdk.io.listener | CDK |
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TimeManager | Class that handles execution time of the MCS search. | Class | org.openscience.cdk.smsd.tools | CDK |
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TimeOut | Class that manages MCS timeout. | Class | org.openscience.cdk.smsd.global | CDK |
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TinkerMM2Format | | Class | org.openscience.cdk.io.formats | CDK |
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TinkerXYZFormat | | Class | org.openscience.cdk.io.formats | CDK |
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Token | Describes the input token stream. | Class | org.openscience.cdk.iupac.parser | CDK |
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Token | Describes the input token stream. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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TokenMgrError | Token Manager Error. | Class | org.openscience.cdk.iupac.parser | CDK |
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TokenMgrError | Token Manager Error. | Class | org.openscience.cdk.smiles.smarts.parser | CDK |
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ToleranceRangeRule | This class validate if the mass from an IMolecularFormula is between the tolerance range give a experimental mass. | Class | org.openscience.cdk.formula.rules | CDK |
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TopologicalMatrix | Calculator for a topological matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |
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TotalConnectionAtom | This matches an atom using total number of connections. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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TotalHCountAtom | This matcher checks the formal charge of the Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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TotalRingConnectionAtom | This matcher checks the number of ring connections of the checked Atom with other Atom's. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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TotalValencyAtom | This matcher checks the total valency of the Atom. | Class | org.openscience.cdk.isomorphism.matchers.smarts | CDK |
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TPSADescriptor | Calculation of topological polar surface area based on fragment contributions (TPSA) . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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Triangle | Representation of a triangle in 3D. | Class | org.openscience.cdk.geometry.surface | CDK |
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TurboMoleFormat | | Class | org.openscience.cdk.io.formats | CDK |
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TXTBasedAtomTypeConfigurator | AtomType list configurator that uses the AtomTypes originally defined in Jmol v5. | Class | org.openscience.cdk.config | CDK |
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Type | The type of the path elements. | Class | org.openscience.cdk.renderer.elements.path | CDK |
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UndoAdapter | An undo adapter for updating the state of the undo components according to the new state of the undo history list. | Class | org.openscience.cdk.controller | CDK |
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UniChemXYZFormat | | Class | org.openscience.cdk.io.formats | CDK |
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UnsupportedChemObjectException | | Class | org.openscience.cdk.exception | CDK |
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VABCDescriptor | Volume descriptor using the method implemented in the VABCVolume class. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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VABCVolume | Calculates the Van der Waals volume using the method proposed in . | Class | org.openscience.cdk.geometry.volume | CDK |
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VAdjMaDescriptor | Vertex adjacency information (magnitude): 1 + log2 m where m is the number of heavy-heavy bonds. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ValidationReport | A report on validation of chemical semantics. | Class | org.openscience.cdk.validate | CDK |
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ValidationTest | Error found during sematical validation of a IChemObject. | Class | org.openscience.cdk.validate | CDK |
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ValidatorEngine | Engine that performs the validation by traversing the IChemObject hierarchy. | Class | org.openscience.cdk.validate | CDK |
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VASPFormat | | Class | org.openscience.cdk.io.formats | CDK |
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VASPReader | Read output files generated with the VASP software. | Class | org.openscience.cdk.io | CDK |
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VdWRadiusDescriptor | This class return the VdW radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
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Vector | This class handles vectors. | Class | org.openscience.cdk.math | CDK |
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VFAtomMatcher | Interface for the AtomMatcher (atoms) in graph. | Interface | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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VFBondMatcher | Interface for the BondMatcher (bonds) in graph. | Interface | org.openscience.cdk.smsd.algorithm.matchers | CDK |
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VFlibMCSHandler | This class should be used to find MCS between query graph and target graph. | Class | org.openscience.cdk.smsd.algorithm.vflib | CDK |
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VFlibSubStructureHandler | This is an ultra fast method to report if query is a substructure for target molecule. | Class | org.openscience.cdk.smsd.algorithm.vflib | CDK |
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VFlibTurboHandler | This is an ultra fast method to report if query is a substructure for target molecule. | Class | org.openscience.cdk.smsd.algorithm.vflib | CDK |
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VFMapper | This class finds MCS between query and target molecules using VF2 algorithm. | Class | org.openscience.cdk.smsd.algorithm.vflib.map | CDK |
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VFMCSMapper | This class finds MCS between query and target molecules using VF2 algorithm. | Class | org.openscience.cdk.smsd.algorithm.vflib.map | CDK |
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VFQueryBuilder | Class for parsing and generating query graph. | Class | org.openscience.cdk.smsd.algorithm.vflib.builder | CDK |
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VFState | This class finds mapping states between query and targetAuthor:Syed Asad Rahman | Class | org.openscience.cdk.smsd.algorithm.vflib.map | CDK |
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Vibration | A molecular vibration composed of a set of atom vectors. | Class | org.openscience.cdk | CDK |
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VicinitySampler | The VicinitySampler is a generator of Constitutional Isomers. | Class | org.openscience.cdk.structgen | CDK |
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ViewmolFormat | | Class | org.openscience.cdk.io.formats | CDK |
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VisitedAtoms | Helper class for the CIPTool to keep track of which atoms have already been visited. | Class | org.openscience.cdk.geometry.cip | CDK |
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WedgeLineElement | A 'wedge' is a triangle aligned along a bond that indicates stereochemistry. | Class | org.openscience.cdk.renderer.elements | CDK |
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WedgeLineElement .Direction | | Class | org.openscience.cdk.renderer.elements | CDK |
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WeightDescriptor | IDescriptor based on the weight of atoms of a certain element type. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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WeightedPathDescriptor | Evaluates the weighted path descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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WHIMDescriptor | Holistic descriptors described by Todeschini et al . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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WienerNumbersDescriptor | This descriptor calculates the Wiener numbers. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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WriterFactory | Helper tool to create IChemObjectWriters. | Class | org.openscience.cdk.io | CDK |
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XEDFormat | | Class | org.openscience.cdk.io.formats | CDK |
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XLogPDescriptor | Prediction of logP based on the atom-type method called XLogP. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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XYZFormat | | Class | org.openscience.cdk.io.formats | CDK |
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XYZReader | Reads an object from XYZ formated input. | Class | org.openscience.cdk.io | CDK |
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XYZWriter | | Class | org.openscience.cdk.io | CDK |
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YasaraFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ZagrebIndexDescriptor | Zagreb index: the sum of the squares of atom degree over all heavy atoms i. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
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ZindoFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ZMatrixFormat | | Class | org.openscience.cdk.io.formats | CDK |
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ZMatrixReader | It reads Z matrices like in Gaussian input files. | Class | org.openscience.cdk.io | CDK |
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ZMatrixTools | A set of static utility classes for dealing with Z matrices. | Class | org.openscience.cdk.geometry | CDK |