cdkbook

Builders.groovy

Source code:

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

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

IChemObjectBuilder builder =
  DefaultChemObjectBuilder.getInstance();
IAtom atom1 = builder.newInstance(IAtom.class, "C");
IAtom atom2 = builder.newInstance(IAtom.class, "C");
molecule = builder.newInstance(IAtomContainer.class);
molecule.addAtom(atom1);
molecule.addAtom(atom2);
molecule.addBond(builder.newInstance(
  IBond.class, atom1, atom2, IBond.Order.SINGLE
));

Output:

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