cdkbook

IterateAtomsGroovy.groovy

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.addAtom(builder.newInstance(IAtom.class, "O"));
molecule.addAtom(builder.newInstance(IAtom.class, "C"));

for (atom in molecule.atoms()) {
   println atom.getSymbol()
}

Output:

C
O
C

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