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.Copyright: Actelion Pharmaceuticals Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.
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
All Methods Instance Methods Concrete Methods 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)
-
-
-
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)
-
-