Package com.actelion.research.chem
Class IsomericSmilesCreator
- java.lang.Object
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- com.actelion.research.chem.IsomericSmilesCreator
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public class IsomericSmilesCreator extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
MODE_CREATE_SMARTS
static int
MODE_INCLUDE_MAPPING
static int
MODE_KEKULIZED_OUTPUT
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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.
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static java.lang.String
createReactionSmiles(Reaction rxn)
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()
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Field Detail
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MODE_CREATE_SMARTS
public static final int MODE_CREATE_SMARTS
- See Also:
- Constant Field Values
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MODE_INCLUDE_MAPPING
public static final int MODE_INCLUDE_MAPPING
- See Also:
- Constant Field Values
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MODE_KEKULIZED_OUTPUT
public static final int MODE_KEKULIZED_OUTPUT
- See Also:
- Constant Field Values
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Constructor Detail
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IsomericSmilesCreator
public IsomericSmilesCreator(StereoMolecule mol)
Creates an IsomericSmilesCreator, which doesn't include atom mapping into generated smiles.- Parameters:
mol
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IsomericSmilesCreator
public IsomericSmilesCreator(StereoMolecule mol, int mode)
Creates an IsomericSmilesCreator with the given mode.- Parameters:
mol
-mode
- combination of MODE_... flags
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IsomericSmilesCreator
@Deprecated public IsomericSmilesCreator(StereoMolecule mol, boolean includeAtomMapping)
Deprecated.Creates an IsomericSmilesCreator, which may include atom mapping numbers into generated smiles.- Parameters:
mol
-includeAtomMapping
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Method Detail
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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:
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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:
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createReactionSmiles
public static java.lang.String createReactionSmiles(Reaction rxn)
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getSmiles
public java.lang.String getSmiles()
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