Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.11')
import org.openscience.cdk.templates.*;
import org.openscience.cdk.isomorphism.*;
butane = MoleculeFactory.makeAlkane(4);
ccc = MoleculeFactory.makeAlkane(3);
isomorphismTester = new UniversalIsomorphismTester()
hits = isomorphismTester.getSubgraphAtomsMaps(
butane, ccc
)
println "Number of hits: " + hits.size()
assert hits.size() == 4
hits.each { substructure ->
println "Atoms in substructure: " +
substructure.size()
}
Output:
Number of hits: 4
Atoms in substructure: 3
Atoms in substructure: 3
Atoms in substructure: 3
Atoms in substructure: 3