public class DistanceMoment extends Object
Constructor and Description |
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DistanceMoment() |
Modifier and Type | Method and Description |
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static float |
calculate(IAtomContainer query,
IAtomContainer target)
Evaluate the 3D similarity between two molecules.
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static float[] |
generateMoments(IAtomContainer atomContainer)
Evaluate the 12 descriptors used to characterize the 3D shape of a molecule.
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public static float[] generateMoments(IAtomContainer atomContainer) throws CDKException
atomContainer
- The molecule to consider, should have 3D coordinatesCDKException
- if there are no 3D coordinatespublic static float calculate(IAtomContainer query, IAtomContainer target) throws CDKException
query
- The query moleculetarget
- The target moleculeCDKException
- if either molecule does not have 3D coordinatesCopyright © 2021. All rights reserved.