Package chemaxon.marvin.alignment

Interface MCSAlignmentResult

@Beta @PublicApi public interface MCSAlignmentResult
Result class for MCS alignment calculation.

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

    • rmsd

      double rmsd()
      Root mean square deviation from the reference molecule.
      Returns:
      the rmsd value

    • rotatedMolecule

      Molecule rotatedMolecule()
      The rotated molecule.
      Returns:
      rotated molecule.

    • atomMapping

      int[] atomMapping()
      Array of atom - atom mapping.
      Returns:
      mapping[first mols atomseq] = second mols atomseq

    • rotatedAndReferenceFused

      Molecule rotatedAndReferenceFused()
      Fuse the rotated and the reference molecule.
      Returns:
      the fused molecule