de.bioforscher.singa.structure.algorithms.molecules

Class MoleculeIsomorphism

java.lang.Object

de.bioforscher.singa.structure.algorithms.molecules.MoleculeIsomorphism

public class MoleculeIsomorphism
extends Object

Author:

fk

Constructor Summary

Constructors

Constructor and Description
MoleculeIsomorphism(RISubgraphFinder<MoleculeAtom,MoleculeBond,Vector2D,Integer,MoleculeGraph> finder)

Method Summary

Modifier and Type	Method and Description
List<de.bioforscher.singa.core.utility.Pair<MoleculeAtom>>	getAtomPairs(MoleculeGraph fullMatch)
List<MoleculeGraph>	getFullMatches()
void	reduceMatches() This method reduces the found matches to matches were different atoms were hit, i.e.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MoleculeIsomorphism

public MoleculeIsomorphism(RISubgraphFinder<MoleculeAtom,MoleculeBond,Vector2D,Integer,MoleculeGraph> finder)

Method Detail

getFullMatches

public List<MoleculeGraph> getFullMatches()

getAtomPairs

public List<de.bioforscher.singa.core.utility.Pair<MoleculeAtom>> getAtomPairs(MoleculeGraph fullMatch)

reduceMatches

public void reduceMatches()

This method reduces the found matches to matches were different atoms were hit, i.e. matches that match the identical set of atoms are considered to be equivalent. WARNING: Use only if pairing of atoms in pattern and target graph is irrelevant.