Package chemaxon.marvin.alignment
Interface MCSAlignmentResult
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@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
- See Also:
MCSAlignment
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method 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.
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Method Detail
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rmsd
double rmsd()
Root mean square deviation from the reference molecule.- Returns:
- the rmsd value
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rotatedMolecule
Molecule rotatedMolecule()
The rotated molecule.- Returns:
- rotated molecule.
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atomMapping
int[] atomMapping()
Array of atom - atom mapping.- Returns:
- mapping[first mols atomseq] = second mols atomseq
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rotatedAndReferenceFused
Molecule rotatedAndReferenceFused()
Fuse the rotated and the reference molecule.- Returns:
- the fused molecule
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