Modifier and Type | Method and Description |
---|---|
Cycles |
find(IAtomContainer molecule)
Find the cycles of the provided molecule.
|
Cycles |
find(IAtomContainer molecule,
int length)
Find the cycles of the provided molecule.
|
Cycles |
find(IAtomContainer molecule,
int[][] graph,
int length)
Find the cycles of the provided molecule when an adjacent relation
(graph) is already available.
|
Cycles find(IAtomContainer molecule) throws Intractable
molecule
- a molecule, can be disconnected.Intractable
- thrown if problem could not be solved within some
predefined bounds.Cycles find(IAtomContainer molecule, int length) throws Intractable
molecule
- a molecule, can be disconnected.length
- maximum length cycle to find (set to
molecule.getAtomCount() for all)Intractable
- thrown if problem could not be solved within some
predefined bounds.Cycles find(IAtomContainer molecule, int[][] graph, int length) throws Intractable
GraphUtil.toAdjList(IAtomContainer)
, for convenience find(IAtomContainer, int)
will automatically create the graph.molecule
- input structuregraph
- adjacency list representation for fast traversallength
- maximum length cycle to find (set to
molecule.getAtomCount() for all)Intractable
- thrown if problem could not be solved within some
predefined bounds.Copyright © 2021. All rights reserved.