cdkbook

CalculateMolecularWeightImplicitHydrogens.groovy

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.silent.SilentChemObjectBuilder;
import org.openscience.cdk.config.*;

IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
IAtomContainer molecule = builder.newInstance(IAtomContainer.class);
molecule.addAtom(builder.newInstance(IAtom.class, "C"));
molecule.addAtom(builder.newInstance(IAtom.class, "H"));
molecule.addAtom(builder.newInstance(IAtom.class, "H"));
molecule.addAtom(builder.newInstance(IAtom.class, "H"));
molecule.addAtom(builder.newInstance(IAtom.class, "H"));
Isotopes isotopeInfo = Isotopes.getInstance();
molWeight = 0.0
hWeight = isotopeInfo.getNaturalMass(Elements.HYDROGEN)
for (atom in molecule.atoms()) {
  molWeight += isotopeInfo.getNaturalMass(atom)
  if (atom.getImplicitHydrogenCount() != CDKConstants.UNSET)
    molWeight += atom.getImplicitHydrogenCount() *
                 hWeight
}
println molWeight
assert(molWeight - 16 < 0.3)

Output:

16.04249891209116

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