@Beta @PublicAPI public interface MCSAlignment
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.
MCSAlignment.Factory
,
MCSAlignmentResult
Modifier and Type | Interface and Description |
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static class |
MCSAlignment.Factory
Factory class for ConformationAlignment.
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Modifier and Type | Method and Description |
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MCSAlignmentResult |
align(Molecule mol)
Align the given molecule to the reference.
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Molecule |
getReferenceMolecule()
Reference molecule.
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Molecule getReferenceMolecule()
MCSAlignmentResult align(Molecule mol)
mol
- input structureMCSAlignmentResult