Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.silent.SilentChemObjectBuilder;
IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
IAtomContainer molecule = builder.newInstance(IAtomContainer.class);
molecule.addAtom(builder.newInstance(IAtom.class, "C"));
molecule.getAtom(0).setCharge(0.1);
molecule.addAtom(builder.newInstance(IAtom.class, "O"));
molecule.getAtom(1).setCharge(-0.2);
molecule.addAtom(builder.newInstance(IAtom.class, "C"));
molecule.getAtom(2).setCharge(0.1);
totalCharge = 0.0
for (atom in molecule.atoms()) {
totalCharge += atom.getCharge()
}
println totalCharge
Output:
0.0