org.openscience.cdk.geometry.volume

Class VABCVolume

java.lang.Object

org.openscience.cdk.geometry.volume.VABCVolume

public class VABCVolume
extends Object

Calculates the Van der Waals volume using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373, doi:10.1021/jo034808o]. 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:

master

Belongs to CDK module:

standard

Keywords:

volume, molecular

Constructor Summary

Constructors

Constructor and Description
VABCVolume()

Method Summary

Methods

Modifier and Type	Method and Description
static double	calculate(IAtomContainer molecule) Calculates the volume for the given IAtomContainer.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

VABCVolume

public VABCVolume()

Method Detail

calculate

public static double calculate(IAtomContainer molecule)
                        throws CDKException

Calculates the volume for the given IAtomContainer. 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