Package com.actelion.research.chem.mmp
Class MMPReader.MatchedMolecularPair
- java.lang.Object
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- com.actelion.research.chem.mmp.MMPReader.MatchedMolecularPair
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- Enclosing class:
- MMPReader
public static class MMPReader.MatchedMolecularPair extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MatchedMolecularPair(java.lang.String value1, int value1Index, int value1Atoms, java.lang.String[] value1FP, java.lang.String value2, int value2Index, int value2Atoms, java.lang.String[] value2FP, java.util.List<com.actelion.research.chem.mmp.MMPReader.MatchedMolecularPairExamples> mmpExamples, int numberOfFields, int targetExists)
Creates a new Matched Molecular Pair
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Constructor Detail
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MatchedMolecularPair
public MatchedMolecularPair(java.lang.String value1, int value1Index, int value1Atoms, java.lang.String[] value1FP, java.lang.String value2, int value2Index, int value2Atoms, java.lang.String[] value2FP, java.util.List<com.actelion.research.chem.mmp.MMPReader.MatchedMolecularPairExamples> mmpExamples, int numberOfFields, int targetExists)
Creates a new Matched Molecular Pair- Parameters:
value1
- seed 'value' (variable part of the molecule)value1Index
- index of the seed 'value'value1Atoms
- number of heavy atoms of the seed 'value'value1FP
- fingerprints of the seed 'value'value2
- target 'value' (variable part of the molecule)value2Index
- index of the target 'value'value2Atoms
- number of heavy atoms of the target 'value'value2FP
- fingerprints of the target 'value'mmpExamples
- List of examplesnumberOfFields
- number of numerical fieldstargetExists
- true/false if the target exists (the transformed seed molecule exists in the data set)
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