Package com.actelion.research.chem
Class SmilesCreator
- java.lang.Object
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- com.actelion.research.chem.SmilesCreator
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public class SmilesCreator extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description protected java.lang.String
mSmiles
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Constructor Summary
Constructors Constructor Description SmilesCreator()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String
generateSmiles(ExtendedMolecule inMol)
public String generateSmiles (Molecule inMol) Effect on instance variable: -> increment this.mVisitedMolAtoms -> increment this.mDisconnections, if inMol consists of several isolated molecules (or atoms).
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Method Detail
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generateSmiles
public java.lang.String generateSmiles(ExtendedMolecule inMol)
public String generateSmiles (Molecule inMol) Effect on instance variable: -> increment this.mVisitedMolAtoms -> increment this.mDisconnections, if inMol consists of several isolated molecules (or atoms). -> Build mSmiles.
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