Package com.actelion.research.chem.conf
Class SymmetryCorrectedRMSDCalculator
- java.lang.Object
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- com.actelion.research.chem.conf.SymmetryCorrectedRMSDCalculator
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public class SymmetryCorrectedRMSDCalculator extends java.lang.Object
employing RMSD calculation using a HungarianAlgorithm for the atom assignment to correct for overestimated RMSD values obtained by conventional methods for molecules with symmetric substructures based on: dx.doi.org/10.1021/ci400534h- Author:
- joel
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Constructor Summary
Constructors Constructor Description SymmetryCorrectedRMSDCalculator(Conformer conf1, Conformer conf2)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
calculate()
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