| AllCycles |
Compute all simple cycles (rings) in a graph.
|
| AllPairsShortestPaths |
Utility to determine the shortest paths between all pairs of atoms in a
molecule.
|
| AtomContainerAtomPermutor |
An atom container atom permutor that uses ranking and unranking to calculate
the next permutation in the series.
|
| AtomContainerBondPermutor |
This class allows the user to iterate through the set of all possible
permutations of the bond order in a given atom container.
|
| AtomContainerPermutor |
The base class for permutors of atom containers, with a single abstract
method containerFromPermutation that should be implemented in
concrete derived classes.
|
| BFSShortestPath |
Deprecated.
|
| BiconnectivityInspector |
Deprecated.
|
| ConnectedComponents |
Compute the connected components of an adjacency list.
|
| ConnectivityChecker |
Tool class for checking whether the (sub)structure in an
AtomContainer is connected.
|
| Cycles |
A utility class for storing and computing the cycles of a chemical graph.
|
| EssentialCycles |
Determine the uniquely defined essential cycles of a graph.
|
| GraphUtil |
Collection of static utilities for manipulating adjacency list
representations stored as a int[][].
|
| GraphUtil.EdgeToBondMap |
Utility for storing IBonds indexed by vertex end points. |
| Matching |
A matching is an independent edge set of a graph.
|
| MinimalPathIterator |
Deprecated.
|
| MinimumCycleBasis |
Compute the minimum cycle basis (MCB) of a graph.
|
| MoleculeGraphs |
Deprecated. |
| PathTools |
Tools class with methods for handling molecular graphs.
|
| Permutor |
General permutation generator, that uses orderly generation by ranking and
unranking.
|
| RelevantCycles |
Compute the relevant cycles (CR) of a graph.
|
| ShortestPaths |
Find and reconstruct the shortest paths from a given start atom to any other
connected atom.
|
| SpanningTree |
Spanning tree of a molecule.
|
| TripletShortCycles |
Compute the shortest cycles through each vertex triple.
|