Package org.openscience.cdk.tautomers

Class InChITautomerGenerator

java.lang.Object
org.openscience.cdk.tautomers.InChITautomerGenerator
public final class InChITautomerGenerator extends Object
Creates tautomers for a given input molecule, based on the mobile H atoms listed in the InChI. Algorithm described in [Thalheim, T. et. al.. J. Chem. Inf. Model.. 2010. 50].
Provide your input molecules in Kekule form, and make sure atom type are perceived.
When creating an input molecule by reading an MDL file, make sure to set implicit hydrogens. See the InChITautomerGeneratorTest test case.
Author:
Mark Rijnbeek
Source code:
main
Belongs to CDK module:
tautomer

  • Field Details

    • KETO_ENOL

      public static final int KETO_ENOL
      Generate InChI with -KET (keto-enol tautomers) option.
      See Also:

    • ONE_FIVE_SHIFT

      public static final int ONE_FIVE_SHIFT
      Generate InChI with -15T (1,5-shift tautomers) option.
      See Also:

  • Constructor Details

    • InChITautomerGenerator

      public InChITautomerGenerator(int flags)
      Create a tautomer generator specifygin whether to enable, keto-enol (-KET) and 1,5-shifts (-15T). 
      
 // enabled -KET option
 InChITautomerGenerator tautgen = new InChITautomerGenerator(InChITautomerGenerator.KETO_ENOL);
 // enabled both -KET and -15T
 InChITautomerGenerator tautgen = new InChITautomerGenerator(InChITautomerGenerator.KETO_ENOL | InChITautomerGenerator.ONE_FIVE_SHIFT);
      Parameters:
      flags - the options

    • InChITautomerGenerator

      public InChITautomerGenerator()
      Create a tautomer generator, keto-enol (-KET) and 1,5-shifts (-15T) are disabled.

  • Method Details