cdkbook

VABCVolumes.groovy

Source code:

@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.8')

import org.openscience.cdk.*;
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.smiles.*;
import org.openscience.cdk.geometry.volume.*;
import org.openscience.cdk.tools.manipulator.*;
import org.openscience.cdk.silent.*;

smilesParser = new SmilesParser(
  SilentChemObjectBuilder.getInstance()
);
methane = smilesParser.parseSmiles("C");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(methane)
println "Methane volume = " +
  VABCVolume.calculate(methane);
ethane = smilesParser.parseSmiles("CC");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(ethane)
println "Ethane volume = " +
  VABCVolume.calculate(ethane);

Output:

Methane volume = 25.8524433266667
Ethane volume = 43.14842795253341