Class MolHandler

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

@Deprecated public class MolHandler extends Object
Deprecated.
A more recent version of SMSD is available at http://github.com/asad/smsd
Class that handles molecules for MCS search.
Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Constructor Details

    • MolHandler

      public MolHandler(String molFile, boolean removeHydrogen, boolean cleanMolecule)
      Deprecated.
      Creates a new instance of MolHandler
      Parameters:
      molFile - atomContainer file name
      cleanMolecule -
      removeHydrogen -
    • MolHandler

      public MolHandler(IAtomContainer container, boolean removeHydrogen, boolean cleanMolecule)
      Deprecated.
      Creates a new instance of MolHandler
      Parameters:
      container - Molecule AtomContainer
      cleanMolecule -
      removeHydrogen -
  • Method Details

    • getMolecule

      public IAtomContainer getMolecule()
      Deprecated.
      Returns the modified container
      Returns:
      get processed / modified container
    • getRemoveHydrogenFlag

      public boolean getRemoveHydrogenFlag()
      Deprecated.
      Returns true if hydrogens were made implicit else return false
      Returns:
      true if remove H else false