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

Author:

Laszlo Antal

See Also:

MCSAlignment.Factory, MCSAlignmentResult

Nested Class Summary

Nested Classes

Modifier and Type	Interface and Description
static class	MCSAlignment.Factory Factory class for ConformationAlignment.

Method Summary

Modifier and Type	Method and Description
MCSAlignmentResult	align(Molecule mol) Align the given molecule to the reference.
Molecule	getReferenceMolecule() Reference molecule.

Method Detail

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:

MCSAlignmentResult