@PublicAPI public class MMPAlignmentResult extends java.lang.Object implements chemaxon.marvin.alignment.AlignmentResult
Modifier and Type | Method and Description |
---|---|
Molecule |
getMolecule1Aligned() |
Molecule |
getMolecule2Aligned() |
double |
getRmsd() |
double |
getShapeScore() |
double |
getShapeTanimoto() |
Molecule |
toMolecule()
Creates a single two-fragment molecule from the reference and aligned molecule.
|
public Molecule getMolecule1Aligned()
getMolecule1Aligned
in interface chemaxon.marvin.alignment.AlignmentResult
AlignmentProperties.FlexibilityMode
then the original coordinates are returned.public Molecule getMolecule2Aligned()
getMolecule2Aligned
in interface chemaxon.marvin.alignment.AlignmentResult
public double getShapeScore()
public double getShapeTanimoto()
public double getRmsd()
public Molecule toMolecule()
toMolecule
in interface chemaxon.marvin.alignment.AlignmentResult