Class IsomericSmilesCreator


  • public class IsomericSmilesCreator
    extends java.lang.Object
    • 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:
      • createReactionSmiles

        public static java.lang.String createReactionSmiles​(Reaction rxn)
      • getSmiles

        public java.lang.String getSmiles()