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

Author:

Laszlo Antal

See Also:

MCSAlignment

Method Summary

Modifier and Type	Method and Description
int[]	atomMapping() Array of atom - atom mapping.
double	rmsd() Root mean square deviation from the reference molecule.
Molecule	rotatedAndReferenceFused() Fuse the rotated and the reference molecule.
Molecule	rotatedMolecule() The rotated molecule.

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