ambit2.smarts.smirks

Class Transformations

java.lang.Object

ambit2.smarts.smirks.Transformations

public class Transformations
extends Object

Constructor Summary

Constructors

Constructor and Description
Transformations()

Method Summary

Modifier and Type	Method and Description
static void	addExplcitHNeighbours(org.openscience.cdk.interfaces.IAtom atom, org.openscience.cdk.interfaces.IAtomContainer target, int numH)
static void	fixSHValence7Atoms(org.openscience.cdk.interfaces.IAtomContainer mol)
static void	main(String[] args) CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2C(C#N)S(=O)(=O)C4=CC=CC(=C4)C
static void	process(org.openscience.cdk.interfaces.IAtomContainer mol)
static int	removeExplcitHNeighbours(org.openscience.cdk.interfaces.IAtom atom, org.openscience.cdk.interfaces.IAtomContainer target, int numH)
static void	setAtomHNeighbours(org.openscience.cdk.interfaces.IAtom atom, org.openscience.cdk.interfaces.IAtomContainer target, int numH, SmartsConst.HandleHAtoms hTransformMode)

Methods inherited from class java.lang.Object

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

Constructor Detail

Transformations

public Transformations()

Method Detail

fixSHValence7Atoms

public static void fixSHValence7Atoms(org.openscience.cdk.interfaces.IAtomContainer mol)

setAtomHNeighbours

public static void setAtomHNeighbours(org.openscience.cdk.interfaces.IAtom atom,
                                      org.openscience.cdk.interfaces.IAtomContainer target,
                                      int numH,
                                      SmartsConst.HandleHAtoms hTransformMode)

addExplcitHNeighbours

public static void addExplcitHNeighbours(org.openscience.cdk.interfaces.IAtom atom,
                                         org.openscience.cdk.interfaces.IAtomContainer target,
                                         int numH)

removeExplcitHNeighbours

public static int removeExplcitHNeighbours(org.openscience.cdk.interfaces.IAtom atom,
                                           org.openscience.cdk.interfaces.IAtomContainer target,
                                           int numH)

process

public static void process(org.openscience.cdk.interfaces.IAtomContainer mol)
                    throws Exception

Throws:

Exception

main

public static void main(String[] args)

CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2C(C#N)S(=O)(=O)C4=CC=CC(=C4)C

Parameters:

args -