Class SymmetryCorrectedRMSDCalculator


  • public class SymmetryCorrectedRMSDCalculator
    extends java.lang.Object
    employing RMSD calculation using a HungarianAlgorithm for the atom assignment to correct for overestimated RMSD values obtained by conventional methods for molecules with symmetric substructures based on: dx.doi.org/10.1021/ci400534h
    Author:
    joel
    • Constructor Detail

      • SymmetryCorrectedRMSDCalculator

        public SymmetryCorrectedRMSDCalculator​(Conformer conf1,
                                               Conformer conf2)
    • Method Detail

      • calculate

        public double calculate()