VABCVolume (cdk 2.9 API)

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. 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

- Constructor Summary
  
  Constructors
  Constructor Description
  
  VABCVolume()
- Method Summary
  
  All Methods Static Methods Concrete Methods
  Modifier and Type Method 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