cdkbook

Isomorphism.groovy

Source code:

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

 import org.openscience.cdk.templates.*;
 import org.openscience.cdk.isomorphism.*;

butane = MoleculeFactory.makeAlkane(4);
isomorphismTester = new UniversalIsomorphismTester()
println "Is isomorphic: " +
  isomorphismTester.isIsomorph(
    butane, butane
  )

Output:

Is isomorphic: true

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