Class MoleculeSanityCheck

java.lang.Object
org.openscience.cdk.smsd.tools.MoleculeSanityCheck

@Deprecated public class MoleculeSanityCheck extends Object
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
Class that cleans a molecule before MCS search.
Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Constructor Details

    • MoleculeSanityCheck

      public MoleculeSanityCheck()
      Deprecated.
  • Method Details

    • checkAndCleanMolecule

      public static IAtomContainer checkAndCleanMolecule(IAtomContainer molecule)
      Deprecated.
      Modules for cleaning a molecule
      Parameters:
      molecule -
      Returns:
      cleaned AtomContainer
    • configure

      public static void configure(IAtomContainer mol)
      Deprecated.
      Fixes Aromaticity of the molecule i.e. need to find rings and aromaticity again since added H's
      Parameters:
      mol -