@Beta @PublicAPI public interface MCSAlignmentResult
Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.
MCSAlignment
Modifier and Type | Method and Description |
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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.
|
double rmsd()
Molecule rotatedMolecule()
int[] atomMapping()
Molecule rotatedAndReferenceFused()