Name | Description | Type | Package | Framework |
AdjacencyMatrix | Calculator for a adjacency matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |
AtomContainerAtomPermutor | This class iterates through all possible permutations of the atom order in a given atom container. | Class | org.openscience.cdk.graph | 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 |
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 |
BadMatrixFormatException | Class | org.openscience.cdk.graph.invariant.exception | CDK | |
BFSShortestPath | Utility class that finds the shortest bond path between two atoms using a breadth first search. | Class | org.openscience.cdk.graph | CDK |
BiconnectivityInspector | Finds the biconnected components of a graph. | Class | org.openscience.cdk.graph | CDK |
Bspt | BSP-Tree stands for Binary Space Partitioning Tree. | Class | org.openscience.cdk.graph.rebond | CDK |
Bspt .Tuple | Interface | org.openscience.cdk.graph.rebond | CDK | |
CanonicalLabeler | Canonically labels an atom container implementing the algorithm published in David Weininger et. | Class | org.openscience.cdk.graph.invariant | CDK |
ConjugatedPiSystemsDetector | Class | org.openscience.cdk.graph.invariant | CDK | |
ConnectionMatrix | Calculator for a connection matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |
ConnectivityChecker | Tool class for checking whether the (sub)structure in an AtomContainer is connected. | Class | org.openscience.cdk.graph | CDK |
EquivalentClassPartitioner | An algorithm for topological symmetry. | Class | org.openscience.cdk.graph.invariant | 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 |
HuLuIndexTool | Class | org.openscience.cdk.graph.invariant | CDK | |
IGraphMatrix | Interface | org.openscience.cdk.graph.matrix | CDK | |
InChINumbersTools | Tool for calculating atom numbers using the InChI algorithm. | Class | org.openscience.cdk.graph.invariant | CDK |
IndexOutOfBoundsException | Class | org.openscience.cdk.graph.invariant.exception | CDK | |
MatrixNotInvertibleException | Class | org.openscience.cdk.graph.invariant.exception | CDK | |
MinimalPathIterator | Iterates over all shortest paths between two vertices in an undirected, unweighted graph. | Class | org.openscience.cdk.graph | CDK |
MoleculeGraphs | Utility class to create a molecule graph for use with JGraphT. | Class | org.openscience.cdk.graph | CDK |
MorganNumbersTools | Tool for calculating Morgan numbers . | Class | org.openscience.cdk.graph.invariant | CDK |
PathTools | Tools class with methods for handling molecular graphs. | Class | org.openscience.cdk.graph | CDK |
Point | Class | org.openscience.cdk.graph.rebond | CDK | |
RebondTool | Provides tools to rebond a molecule from 3D coordinates only. | Class | org.openscience.cdk.graph.rebond | CDK |
SpanningTree | Spanning tree of a molecule. | Class | org.openscience.cdk.graph | CDK |
TopologicalMatrix | Calculator for a topological matrix representation of this AtomContainer. | Class | org.openscience.cdk.graph.matrix | CDK |