Class MMPReader.MatchedMolecularPair

  • Enclosing class:
    MMPReader

    public static class MMPReader.MatchedMolecularPair
    extends java.lang.Object
    • 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
    • Method Summary

      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • 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 examples
        numberOfFields - number of numerical fields
        targetExists - true/false if the target exists (the transformed seed molecule exists in the data set)