Class FeatureCalculator
- java.lang.Object
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- com.actelion.research.chem.descriptor.pharmacophoretree.FeatureCalculator
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public class FeatureCalculator extends java.lang.Object
calculates features for all atoms in a molecule: H-bond acceptors/donors, negatively/positively ionizable, aromatic, lipophilic- Author:
- joel
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Constructor Summary
Constructors Constructor Description FeatureCalculator(StereoMolecule mol)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
calculate()
int[][]
getAtomFunctionalities()
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Constructor Detail
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FeatureCalculator
public FeatureCalculator(StereoMolecule mol)
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