Package com.actelion.research.chem.mcs
Class MCSFunctions
- java.lang.Object
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- com.actelion.research.chem.mcs.MCSFunctions
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public class MCSFunctions extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MCSFunctions()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description StereoMolecule
getMaximumCommonSubstructure(java.util.List<StereoMolecule> li)
StereoMolecule
getRemainingStructure(StereoMolecule molProduct, StereoMolecule molEduct1)
double
getScore(StereoMolecule mol, StereoMolecule frag)
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Method Detail
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getRemainingStructure
public StereoMolecule getRemainingStructure(StereoMolecule molProduct, StereoMolecule molEduct1)
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getMaximumCommonSubstructure
public StereoMolecule getMaximumCommonSubstructure(java.util.List<StereoMolecule> li) throws java.lang.Exception
- Throws:
java.lang.Exception
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getScore
public double getScore(StereoMolecule mol, StereoMolecule frag)
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