Class MMPFragmenter.MoleculeIndexID

  • Enclosing class:
    MMPFragmenter

    public static class MMPFragmenter.MoleculeIndexID
    extends java.lang.Object
    • Constructor Detail

      • MoleculeIndexID

        public MoleculeIndexID()
      • MoleculeIndexID

        public MoleculeIndexID​(java.lang.String[] keysID,
                               int[] keysIndex,
                               java.lang.String valueID,
                               int valueIndex,
                               int[] keysIDAtoms,
                               int valueIDAtoms,
                               int[] bondIndexes,
                               int[] valueAtomIndexes)
        Adds one keys-value combination
        Parameters:
        keysID - Array of one (single cut) or two (double cut) idCodes of the 'key' (constant part of the molecule)
        keysIndex - Array of one (single cut) or two (double cut) indexes of the 'key' (from mmpUniqueFragments)
        valueID - idCode of the 'value' (variable part of the molecule)
        valueIndex - Index of the 'value'
        keysIDAtoms - Number of heavy atoms of the 'key(s)'
        valueIDAtoms - Number of heavy atoms of the 'value'
        bondIndexes - Array of one (single cut) or two (double cut) bond indexes where the cuts occur
        valueAtomIndexes - Atom indexes of the 'key' for heavy atom - hydrogen bonds
      • MoleculeIndexID

        public MoleculeIndexID​(java.lang.String[] keysID,
                               java.lang.String valueID,
                               int[] keysIDAtoms,
                               int valueIDAtoms,
                               int[] bondIndexes,
                               int[] valueAtomIndexes)
        Adds one keys-value combination
        Parameters:
        keysID - Array of one (single cut) or two (double cut) idCodes of the 'key' (constant part of the molecule)
        valueID - idCode of the 'value' (variable part of the molecule)
        keysIDAtoms - Number of heavy atoms of the 'key(s)'
        valueIDAtoms - Number of heavy atoms of the 'value'
        bondIndexes - Array of one (single cut) or two (double cut) bond indexes where the cuts occur
        valueAtomIndexes - Atom indexes of the 'key' for heavy atom - hydrogen bonds
    • Method Detail

      • getKeysID

        public java.lang.String[] getKeysID()
      • getValueID

        public java.lang.String getValueID()
      • getKeysIDAtoms

        public int[] getKeysIDAtoms()
      • getValueIDAtoms

        public int getValueIDAtoms()
      • getKeysIndex

        public int[] getKeysIndex()
      • setKeysIndex

        public void setKeysIndex​(int[] keysIndex)
      • getValueIndex

        public int getValueIndex()
      • setValueIndex

        public void setValueIndex​(int valueIndex)
      • getBondIndexes

        public int[] getBondIndexes()
      • getValueAtomIndexes

        public int[] getValueAtomIndexes()
      • setCoordinates

        public void setCoordinates​(double x,
                                   double y)
      • getCoordinates

        public java.util.List<java.lang.Double[]> getCoordinates()
      • setChemicalSpaceSize

        public void setChemicalSpaceSize​(java.lang.Integer[] chemicalSpaceSizes)
      • getChemicalSpaceSizes

        public java.lang.Integer[] getChemicalSpaceSizes()