cdkbook

MorganAtomNumbers.groovy

Source code:

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

import org.openscience.cdk.*;
import org.openscience.cdk.templates.*;
import org.openscience.cdk.graph.invariant.*;
import org.openscience.cdk.tools.manipulator.*;
import org.openscience.cdk.qsar.descriptors.molecular.*;
import org.openscience.cdk.qsar.result.*;

oxazole = MoleculeFactory.makeOxazole();
long[] morganNumbers =
  MorganNumbersTools.getMorganNumbers(
    oxazole
  );
for (i in 0..(oxazole.atomCount-1)) {
  println oxazole.getAtom(i).symbol +
    " " + morganNumbers[i]
}

Output:

C 64
O 64
C 64
N 64
C 64

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