cdkbook

CountHydrogens.groovy

Source code:

@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')

import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.*;

mol = new AtomContainer();
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("H"));
mol.addAtom(new Atom("H"));
mol.addAtom(new Atom("H"));
mol.addAtom(new Atom("H"));
mol.addBond(0,1,IBond.Order.SINGLE);
mol.addBond(0,2,IBond.Order.SINGLE);
mol.addBond(0,3,IBond.Order.SINGLE);
mol.addBond(0,4,IBond.Order.SINGLE);

int hydrogenCount = 0
for (IAtom atom : mol.atoms()) {
    if ("H".equals(atom.getSymbol())) hydrogenCount++
}
println "Number of hydrogens: $hydrogenCount"

Output:

Number of hydrogens: 4

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