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.getOverlaps(
butane, ccc
)
println "Number of hits: " + hits.size()
hits.each { substructure ->
println "Substructure in AtomContainer:"
println " #atoms: " + substructure.atomCount
}
Output:
Number of hits: 1
Substructure in AtomContainer:
#atoms: 3