Hi,
the class UniversalIsomorphismTester kept giving me 'false', even for
two of the same molecules.
After a bit of debugging I found out that the fact that I had made a
fingerprint for one of the molecules made the
UniversalIsomorphismTester fail.
I attached an example test below. mol1 and mol2 are both Indole and
therefore sub graphs of each other.
However if you uncomment the fingerprinter line, the sub graph test
returns false. So it looks like the ExtendedFingerprinter is actually
changing mol2.
cheers,
Mark
_________
package uk.ac.ebi.cocos.substructure;
import java.io.FileNotFoundException;
import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.isomorphism.UniversalIsomorphismTester;
import org.openscience.cdk.templates.MoleculeFactory;
public class TestIsSubgraph {
public static void main(String[] args) throws FileNotFoundException,
CDKException, Exception {
AtomContainer mol1 = MoleculeFactory.makeIndole();
AtomContainer mol2 = MoleculeFactory.makeIndole();
//toggle this line ..
//new
org.openscience.cdk.fingerprint.ExtendedFingerprinter().getFingerprint(mol2);
if (UniversalIsomorphismTester.isSubgraph(mol1, mol2)) {
System.out.println("\n\nisSubgraph() true");
}
}
}
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