Package com.actelion.research.chem.mmp
Class MMPFragmenter.MoleculeIndexID
- java.lang.Object
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- com.actelion.research.chem.mmp.MMPFragmenter.MoleculeIndexID
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- Enclosing class:
- MMPFragmenter
public static class MMPFragmenter.MoleculeIndexID extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MoleculeIndexID()
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 combinationMoleculeIndexID(java.lang.String[] keysID, java.lang.String valueID, int[] keysIDAtoms, int valueIDAtoms, int[] bondIndexes, int[] valueAtomIndexes)
Adds one keys-value combination
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int[]
getBondIndexes()
java.lang.Integer[]
getChemicalSpaceSizes()
java.util.List<java.lang.Double[]>
getCoordinates()
java.lang.String[]
getKeysID()
int[]
getKeysIDAtoms()
int[]
getKeysIndex()
int[]
getValueAtomIndexes()
java.lang.String
getValueID()
int
getValueIDAtoms()
int
getValueIndex()
void
setChemicalSpaceSize(java.lang.Integer[] chemicalSpaceSizes)
void
setCoordinates(double x, double y)
void
setKeysIndex(int[] keysIndex)
void
setValueIndex(int valueIndex)
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Constructor Detail
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MoleculeIndexID
public MoleculeIndexID()
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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 occurvalueAtomIndexes
- Atom indexes of the 'key' for heavy atom - hydrogen bonds
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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 occurvalueAtomIndexes
- Atom indexes of the 'key' for heavy atom - hydrogen bonds
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Method Detail
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getKeysID
public java.lang.String[] getKeysID()
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getValueID
public java.lang.String getValueID()
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getKeysIDAtoms
public int[] getKeysIDAtoms()
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getValueIDAtoms
public int getValueIDAtoms()
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getKeysIndex
public int[] getKeysIndex()
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setKeysIndex
public void setKeysIndex(int[] keysIndex)
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getValueIndex
public int getValueIndex()
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setValueIndex
public void setValueIndex(int valueIndex)
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getBondIndexes
public int[] getBondIndexes()
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getValueAtomIndexes
public int[] getValueAtomIndexes()
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setCoordinates
public void setCoordinates(double x, double y)
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getCoordinates
public java.util.List<java.lang.Double[]> getCoordinates()
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setChemicalSpaceSize
public void setChemicalSpaceSize(java.lang.Integer[] chemicalSpaceSizes)
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getChemicalSpaceSizes
public java.lang.Integer[] getChemicalSpaceSizes()
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