Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')
import org.openscience.cdk.*;
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.graph.*;
import org.openscience.cdk.io.*;
import org.openscience.cdk.io.IChemObjectReader.Mode;
import org.openscience.cdk.tools.*;
import org.openscience.cdk.tools.manipulator.*;
import java.io.File;
reader = new MDLV2000Reader(
new File("data/azulene.mol").newReader(),
Mode.STRICT
);
azulene = reader.read(new AtomContainer())
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(azulene);
adder = CDKHydrogenAdder.getInstance(
DefaultChemObjectBuilder.getInstance()
);
adder.addImplicitHydrogens(azulene);
AtomContainerManipulator.convertImplicitToExplicitHydrogens(azulene);
molForm = MolecularFormulaManipulator.getMolecularFormula(
azulene
)
mfString = MolecularFormulaManipulator.getString(molForm)
println "Azulene: $mfString"
Output:
Azulene: C10H8