Interface SmilesOptions

    • Field Summary

      Fields 
      Modifier and Type Field Description
      static int CXSMILES
      Include all CXSMILES layers that are relevant.
      static int CXSMILES_ATOM_LABELS
      Include atom labels in CXSMILES.
      static int CXSMILES_ATOM_VALUES
      Include atom values in CXSMILES.
      static int CXSMILES_ENHANCED_STEREO
      Include racemic, relative, and absolute enhanced stereochemistry in the CXSMILES layers.
      static int CXSMILES_POLYMERS
      Include repeat brackets in the CXSMILES layers for polymers.
      static int DEFAULT
      Default SMILES generation, as Daylight intended.
    • Field Detail

      • DEFAULT

        static final int DEFAULT
        Default SMILES generation, as Daylight intended.
        See Also:
        Constant Field Values
      • CXSMILES_ATOM_LABELS

        static final int CXSMILES_ATOM_LABELS
        Include atom labels in CXSMILES. These can provide semantics to * atoms e.g. a label of _AP1 is the first attachment point.
        See Also:
        Constant Field Values
      • CXSMILES_ATOM_VALUES

        static final int CXSMILES_ATOM_VALUES
        Include atom values in CXSMILES. The first locant value of each atom is used for this.
        See Also:
        Constant Field Values
      • CXSMILES_POLYMERS

        static final int CXSMILES_POLYMERS
        Include repeat brackets in the CXSMILES layers for polymers.
        See Also:
        Constant Field Values
      • CXSMILES_ENHANCED_STEREO

        static final int CXSMILES_ENHANCED_STEREO
        Include racemic, relative, and absolute enhanced stereochemistry in the CXSMILES layers.
        See Also:
        Constant Field Values
      • CXSMILES

        static final int CXSMILES
        Include all CXSMILES layers that are relevant. This option is equivalent to turning on all CXSMILES features.
        See Also:
        Constant Field Values