Class SubFlexophoreGenerator


  • public class SubFlexophoreGenerator
    extends java.lang.Object
    SubFlexophoreGenerator

    Copyright: Actelion Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.

    Author:
    Modest von Korff Oct 12, 2012 MvK: Start implementation
    • Constructor Detail

      • SubFlexophoreGenerator

        public SubFlexophoreGenerator​(int minBinDistThresh,
                                      int maxDistanceBinThresh,
                                      int minNumDifferentInteractionTypes)
    • Method Detail

      • generateSubPharmacophoresCheckedRange

        public java.util.List<MolDistHist> generateSubPharmacophoresCheckedRange​(MolDistHist mdh,
                                                                                 int size)
      • getSubFragmentCheckedRange

        public MolDistHist getSubFragmentCheckedRange​(MolDistHist mdh,
                                                      int[] arrIndices)
      • generateSubPharmacophores

        public static java.util.List<MolDistHistViz> generateSubPharmacophores​(MolDistHistViz mdhv,
                                                                               int minNumPPPoints,
                                                                               int maxNumPPPoints)
      • generateSubPharmacophores

        public static java.util.List<MolDistHistViz> generateSubPharmacophores​(java.util.List<MolDistHistViz> liMDHV,
                                                                               int minNumPPPoints,
                                                                               int maxNumPPPoints)
      • generateSubPharmacophores

        public static java.util.List<MolDistHistViz> generateSubPharmacophores​(MolDistHistViz mdhv,
                                                                               int size)
        Generates a list of sub-fragments.
        Parameters:
        mdhv -
        size - number of pharmacophore points
        Returns:
        unique list of features
      • getSubFragments

        public static java.util.List<MolDistHistVizFrag> getSubFragments​(MolDistHistViz mdh,
                                                                         java.util.List<int[]> liIndices)
        Inevitable pharmacophore points are considered (01.11.2012)
        Parameters:
        mdh -
        liIndices - indices for pharmacophore points in mdh.
        Returns:
      • getSubFragment

        public static MolDistHistVizFrag getSubFragment​(MolDistHistViz mdh,
                                                        int[] arrIndices)
        Parameters:
        mdh -
        arrIndices - the original index is set in the index field of the new SubFragment.
        Returns:
      • generateSubPharmacophores

        public static java.util.List<MolDistHist> generateSubPharmacophores​(MolDistHist mdh,
                                                                            int size)