Class SmilesCreator


  • public class SmilesCreator
    extends java.lang.Object
    • Field Summary

      Fields 
      Modifier and Type Field Description
      protected java.lang.String mSmiles  
    • Constructor Summary

      Constructors 
      Constructor Description
      SmilesCreator()  
    • 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).
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • mSmiles

        protected java.lang.String mSmiles
    • Constructor Detail

      • SmilesCreator

        public SmilesCreator()
    • Method Detail

      • 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.