Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.11')
import org.openscience.cdk.silent.*;
import org.openscience.cdk.isomorphism.*;
import org.openscience.cdk.interfaces.*;
cyclopropane = new AtomContainer()
for (i in 1..3) cyclopropane.addAtom(new Atom("C"))
cyclopropane.addBond(0,1,IBond.Order.SINGLE);
cyclopropane.addBond(1,2,IBond.Order.SINGLE);
cyclopropane.addBond(0,2,IBond.Order.SINGLE);
isobutane = new AtomContainer()
for (i in 1..4) isobutane.addAtom(new Atom("C"))
isobutane.addBond(0,1,IBond.Order.SINGLE);
isobutane.addBond(0,2,IBond.Order.SINGLE);
isobutane.addBond(0,3,IBond.Order.SINGLE);
isomorphismTester = new UniversalIsomorphismTester()
println "Cyclopropane part of isobutane: " +
isomorphismTester.isSubgraph(
isobutane, cyclopropane
)
println "Isobutane part of cyclopropane: " +
isomorphismTester.isSubgraph(
cyclopropane, isobutane
)
Output:
Cyclopropane part of isobutane: true
Isobutane part of cyclopropane: false