Class MolecularShapeCalculator
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- com.actelion.research.chem.prediction.MolecularShapeCalculator
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public class MolecularShapeCalculator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MolecularShapeCalculator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static float
assessShape(StereoMolecule mol)
Returns the number of bonds of the shortest path between those two atoms with the largest topological distance divided by the number of non-hydrogen atoms.
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Method Detail
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assessShape
public static float assessShape(StereoMolecule mol)
Returns the number of bonds of the shortest path between those two atoms with the largest topological distance divided by the number of non-hydrogen atoms.- Parameters:
mol
-- Returns:
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