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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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)
Creates an IsomericSmilesCreator, which may include atom mapping numbers into generated smiles.
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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)
java.lang.String
getSmiles()
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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, boolean includeAtomMapping)
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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createReactionSmiles
public static java.lang.String createReactionSmiles(Reaction rxn)
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getSmiles
public java.lang.String getSmiles()
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