Package chemaxon.marvin.alignment

Interface MCSAlignment

@Beta @PublicAPI public interface MCSAlignment
Align molecules using the the maximum common substructure (MCS) of the given molecules.
Usage examples: 
 final MCSAlignment alignment = MCSAlignment.Factory.createNew(Molecule reference);
 final MCSAlignmentResult result = alignment.align(Molecule otherMolecule);

 result.rmsd(); // rmsd value after alignment process
 result.atomMapping(); // atom mapping array

Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.

Since:
15.7.20
See Also:

  • Method Details

    • getReferenceMolecule

      Molecule getReferenceMolecule()
      Reference molecule.
      Returns:
      the reference structure

    • align

      MCSAlignmentResult align(Molecule mol)
      Align the given molecule to the reference.
      Parameters:
      mol - input structure
      Returns:
      the result object or null if the calculation fail
      See Also: