Class AtomMappingTools

java.lang.Object
org.openscience.cdk.isomorphism.AtomMappingTools

public class AtomMappingTools extends Object
Source code:
main
Belongs to CDK module:
standard
  • Constructor Details

    • AtomMappingTools

      public AtomMappingTools()
  • Method Details

    • mapAtomsOfAlignedStructures

      public static Map<Integer,Integer> mapAtomsOfAlignedStructures(IAtomContainer firstAtomContainer, IAtomContainer secondAtomContainer, Map<Integer,Integer> mappedAtoms) throws CDKException
      Returns a Map with the AtomNumbers, the first number corresponds to the first (or the largest AtomContainer) atomContainer. Only for similar and aligned molecules with coordinates!
      Parameters:
      firstAtomContainer - the (largest) first aligned AtomContainer which is the reference
      secondAtomContainer - the second aligned AtomContainer
      Returns:
      a Map of the mapped atoms
      Throws:
      CDKException - if there is an error in the UniversalIsomorphismTester