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:
    MCSAlignment
    • Method Detail

      • 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