Class MolDistHistVizEncoder


  • public class MolDistHistVizEncoder
    extends java.lang.Object
    • Constructor Detail

      • MolDistHistVizEncoder

        public MolDistHistVizEncoder()
    • Method Detail

      • readEncoded

        public MolDistHistViz readEncoded​(java.lang.String vizinfo,
                                          java.lang.String flexophore)
        Parameters:
        vizinfo - String with content generated by toStringVizInfoEncoded().
        flexophore - the encoded descriptor
        Returns:
      • toStringVizInfoEncoded

        public static java.lang.String toStringVizInfoEncoded​(MolDistHistViz mdhv)
        Encodes the structure information, that it can be written to an DWAR file. The atom indices from the structure are mapped on the nodes under consideration of the changed indices generated by the Canonizer. H atoms are not covered by the indices generated by the Canonizer. We take simply the old indices and hope the best.
        Returns:
        A String with: idcode coordinates [int array]n for each PPNode an int array is written, it contains the indices of the mapping atoms in the idcode.