Package com.actelion.research.chem

Class IsomericSmilesCreator

java.lang.Object

com.actelion.research.chem.IsomericSmilesCreator

public class IsomericSmilesCreator
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static int	MODE_CREATE_SMARTS
static int	MODE_INCLUDE_MAPPING
static int	MODE_KEKULIZED_OUTPUT

Constructor Summary

Constructors

Constructor	Description
IsomericSmilesCreator(StereoMolecule mol)	Creates an IsomericSmilesCreator, which doesn't include atom mapping into generated smiles.
IsomericSmilesCreator(StereoMolecule mol, boolean includeAtomMapping)	Deprecated.
IsomericSmilesCreator(StereoMolecule mol, int mode)	Creates an IsomericSmilesCreator with the given mode.

Method Summary

Modifier and Type	Method	Description
static java.lang.String	createReactionSmarts(Reaction rxn)
static java.lang.String	createReactionSmiles(Reaction rxn)
static java.lang.String	createReactionSmiles(Reaction rxn, int mode)
static java.lang.String	createSmarts(StereoMolecule mol)	Convenience method to generate a canonical and isomeric SMILES from a given molecule.
static java.lang.String	createSmiles(StereoMolecule mol)	Convenience method to generate a canonical and isomeric SMILES from a given molecule.
java.lang.String	getSmiles()

Methods inherited from class java.lang.Object

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

Field Detail

MODE_CREATE_SMARTS

public static final int MODE_CREATE_SMARTS

See Also:

Constant Field Values

MODE_INCLUDE_MAPPING

public static final int MODE_INCLUDE_MAPPING

See Also:

Constant Field Values

MODE_KEKULIZED_OUTPUT

public static final int MODE_KEKULIZED_OUTPUT

See Also:

Constant Field Values

Constructor Detail

IsomericSmilesCreator

public IsomericSmilesCreator(StereoMolecule mol)

Creates an IsomericSmilesCreator, which doesn't include atom mapping into generated smiles.

Parameters:

mol -

IsomericSmilesCreator

public IsomericSmilesCreator(StereoMolecule mol,
                             int mode)

Creates an IsomericSmilesCreator with the given mode.

Parameters:

mol -

mode - combination of MODE_... flags

IsomericSmilesCreator

@Deprecated
public IsomericSmilesCreator(StereoMolecule mol,
                             boolean includeAtomMapping)

Deprecated.

Creates an IsomericSmilesCreator, which may include atom mapping numbers into generated smiles.

Parameters:

mol -

includeAtomMapping -

Method Detail

createSmiles

public static java.lang.String createSmiles(StereoMolecule mol)

Convenience method to generate a canonical and isomeric SMILES from a given molecule.

Parameters:

mol -

Returns:

createSmarts

public static java.lang.String createSmarts(StereoMolecule mol)

Convenience method to generate a canonical and isomeric SMILES from a given molecule.

Parameters:

mol -

Returns:

createReactionSmarts

public static java.lang.String createReactionSmarts(Reaction rxn)

createReactionSmiles

public static java.lang.String createReactionSmiles(Reaction rxn)

createReactionSmiles

public static java.lang.String createReactionSmiles(Reaction rxn,
                                                    int mode)

getSmiles

public java.lang.String getSmiles()