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);
propane = MoleculeFactory.makeAlkane(3);
isomorphismTester = new UniversalIsomorphismTester()
println "Propane part of Butane: " +
isomorphismTester.isSubgraph(
butane, propane
)
println "Butane part of Propane: " +
isomorphismTester.isSubgraph(
propane, butane
)
Output:
Propane part of Butane: true
Butane part of Propane: false