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
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)
-
-