Interface MCSAlignment

  • @Beta
    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.

    See Also:
    MCSAlignment.Factory, MCSAlignmentResult
    • Method Detail

      • getReferenceMolecule

        Molecule getReferenceMolecule()
        Reference molecule.
        the reference structure