Package com.actelion.research.chem.descriptor

Class DescriptorHandlerFlexophore

  • All Implemented Interfaces:
    DescriptorHandler, IDescriptorHandlerFlexophore, ISimilarityCalculator
    public class DescriptorHandlerFlexophore
extends java.lang.Object
implements IDescriptorHandlerFlexophore
    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. 20.05.2020 Changed definition of end-standing aliphatic groups. Center of gravity moved one bond to the outside. Aromatic rings are not aliphatic any more. Methyl groups connected to a ring are not considered. The next O or N must have a minimum distance of two bonds to the end standing atom.