Package com.actelion.research.chem.descriptor.flexophore.redgraph

Class SubGraphExtractor

java.lang.Object

com.actelion.research.chem.descriptor.flexophore.redgraph.SubGraphExtractor

public class SubGraphExtractor
extends java.lang.Object

SubGraphExtractor Creates substructures by fragmentation and summarizes them. Created by korffmo1 on 17.02.16. 10.03.2017 Bug fix in isEnclosingRing() for multi-bridged ring systems.

Constructor Summary

Constructors

Constructor	Description
SubGraphExtractor()

Method Summary

Modifier and Type	Method	Description
java.util.List<SubGraphIndices>	extract(StereoMolecule molOrig)	Delivers a list of indices that describes sub structures of the given molecule.
java.util.List<SubGraphIndices>	extractAliphaticRingsAndEndStandingAliphaticGroups(StereoMolecule molOrig)

Methods inherited from class java.lang.Object

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

Constructor Detail

SubGraphExtractor

public SubGraphExtractor()

Method Detail

extract

public java.util.List<SubGraphIndices> extract(StereoMolecule molOrig)

Delivers a list of indices that describes sub structures of the given molecule.

Parameters:

molOrig -

Returns:

extractAliphaticRingsAndEndStandingAliphaticGroups

public java.util.List<SubGraphIndices> extractAliphaticRingsAndEndStandingAliphaticGroups(StereoMolecule molOrig)