cdkbook

FindAllRingsInLimitedTime.groovy

Source code:

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

import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.io.*;
import org.openscience.cdk.ringsearch.*;
import org.openscience.cdk.io.IChemObjectReader.Mode;
import org.openscience.cdk.*;
import java.io.File;

reader = new MDLV2000Reader(
  new File("data/azulene.mol").newReader(),
  Mode.STRICT
);
azulene = reader.read(new AtomContainer());
ringFinder = new AllRingsFinder(AllRingsFinder.Threshold.PubChem_99)
ringset = ringFinder.findAllRings(azulene)

Output:

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