Class DescriptorHandlerFlexophore

  • All Implemented Interfaces:
    DescriptorHandler, ISimilarityCalculator

    public class DescriptorHandlerFlexophore
    extends java.lang.Object
    implements DescriptorHandler
    DescriptorHandlerFlexophore

    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 29 Jan 2009 MvK: Start implementation 15 Oct 2012 MvK renamed DescriptorHandler3DMM2PPInteract-->DescriptorHandlerFlexophore 19 Apr 2013 MvK major changes in Flexophore encoding decoding 25 Apr 2013 MvK Flexophore version changed --> 3.0 07 May 2013 MvK bug fixes in encoding. Flexophore version changed --> 3.1 15 May 2013 MvK Bug fix for the objective function 03 May 2016 MvK versioning for interaction tables from Joel introduced. 10 Jun 2016 MvK DescriptorHandlerFlexophoreV4 --> DescriptorHandlerFlexophore, V4 becomes today the new Flexophore 18 Jun 2016 MvK New ConformationGenerator from TS for Flexophore creation. V 4.1 29 Jun 2016 MvK number of histogram bins and range increased in CGMult. V 4.2 15 Jul 2016 MvK if generation of conformer failed a new seed is injected and the generation is tried again. 11 Aug 2016 MvK number of bins increase from 50 to 80, histogram range increased from 25 to 40 Angstroem. --> V.4.3 30 Jan 2017 MvK minor bug fix. Two constants for the number of conformations. --> V.4.4. Compatible with V.4.3 April 2020 Version 5.0, new interaction tables from Joel Wahl, algorithmic changes.
    • Field Detail

      • PARA_TAG_PPNODE_SIMILARITY_THRESH

        public static final java.lang.String PARA_TAG_PPNODE_SIMILARITY_THRESH
        See Also:
        Constant Field Values
      • PARA_TAG_HISTOGRAM_SIMILARITY_THRESH

        public static final java.lang.String PARA_TAG_HISTOGRAM_SIMILARITY_THRESH
        See Also:
        Constant Field Values
      • PARA_TAG_MODE_MATCH

        public static final java.lang.String PARA_TAG_MODE_MATCH
        See Also:
        Constant Field Values
      • PARA_TAG_MODE_SINGLE_CONFORMATION_QUERY

        public static final java.lang.String PARA_TAG_MODE_SINGLE_CONFORMATION_QUERY
        See Also:
        Constant Field Values
      • FAILED_OBJECT

        public static final MolDistHist FAILED_OBJECT
      • VERSION_INTERACTION_TABLES

        public static final int VERSION_INTERACTION_TABLES
        See Also:
        Constant Field Values
      • MODE_PPNODE_SIMILARITY_COMPARISON

        public static final int MODE_PPNODE_SIMILARITY_COMPARISON
        See Also:
        Constant Field Values
      • THRESH_SIMILARITY_COMPARISON_NODE

        public static final double THRESH_SIMILARITY_COMPARISON_NODE
        See Also:
        Constant Field Values
      • THRESH_HISTOGRAM_SIMILARITY

        public static final double THRESH_HISTOGRAM_SIMILARITY
        See Also:
        Constant Field Values
      • exceptionCreateDescriptor

        protected java.lang.Exception exceptionCreateDescriptor
    • Constructor Detail

      • DescriptorHandlerFlexophore

        public DescriptorHandlerFlexophore​(java.lang.String parameter)
      • DescriptorHandlerFlexophore

        public DescriptorHandlerFlexophore()
      • DescriptorHandlerFlexophore

        public DescriptorHandlerFlexophore​(int versionInteractionTable,
                                           int modePPNodeSimilarityComparison,
                                           double threshSimilarityHardMatch,
                                           double threshHistogramSimilarity,
                                           boolean singleConformationModeQuery)