Class VABCVolume
- java.lang.Object
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- org.openscience.cdk.geometry.volume.VABCVolume
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public class VABCVolume extends Object
Calculates the Van der Waals volume using the method proposed in [Zhao, Yuan H. et. al.. The Journal of Organic Chemistry. 2003. 68]. The method is limited to molecules with the following elements: H, C, N, O, F, Cl, Br, I, P, S, As, B, Si, Se, and Te.- Source code:
- main
- Belongs to CDK module:
- standard
- Keywords:
- volume, molecular
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Constructor Summary
Constructors Constructor Description VABCVolume()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double
calculate(IAtomContainer molecule)
Calculates the volume for the givenIAtomContainer
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Method Detail
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calculate
public static double calculate(IAtomContainer molecule) throws CDKException
Calculates the volume for the givenIAtomContainer
. This methods assumes that atom types have been perceived.- Parameters:
molecule
-IAtomContainer
to calculate the volume of.- Returns:
- the volume in cubic Ångström.
- Throws:
CDKException
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