Package com.actelion.research.chem.mmp

Class MMPFragmenter.MoleculeIndexID

java.lang.Object

com.actelion.research.chem.mmp.MMPFragmenter.MoleculeIndexID

Enclosing class:

MMPFragmenter

public static class MMPFragmenter.MoleculeIndexID
extends java.lang.Object

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 combination
MoleculeIndexID(java.lang.String[] keysID, java.lang.String valueID, int[] keysIDAtoms, int valueIDAtoms, int[] bondIndexes, int[] valueAtomIndexes)	Adds one keys-value combination

Method Summary

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)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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()