Inconsistent molecular structure.

JChem_NET_API_14_9_800_279.

I am getting this error out of tautomer plugin: "Inconsistent molecular structure." 

Molfile is attached - the structure seems OK to me.

 

TautomerizationPlugin plugin = new TautomerizationPlugin();

plugin.setTimeLimit(1200);

plugin.setProtectAllTetrahedralStereoCenters(false);

plugin.setProtectDoubleBondStereo(false);

plugin.setProtectAromaticity(false);

plugin.setProtectLabeledTetrahedralStereoCenters(false);

plugin.setProtectEsterGroups(false);

plugin.setExcludeAntiAromaticCompounds(false);

plugin.setProtectCharge(false);

plugin.setMaximumTautomerizationPathLength(4);

plugin.setRationalTautomerGenerationMode(false);

plugin.setMaxStructureCount(1000);

plugin.setTakeCanonicalForm(true);

plugin.setCleanResultStructures(true);

 

chemaxon.struc.Molecule m = MolImporter.importMol(mol as string);

plugin.setMolecule(m);

var ret = plugin.run();

int count = plugin.getStructureCount();

string plugin_errors = plugin.getErrorMessage();

Another molecule with same message.

anybody please?

Hi,

 

 string plugin_errors = plugin.getErrorMessage();

Thanks for reporting this bug. It will be fixed in the next bug fix release.

 

Jozsi

Thanks for looking into this.

1. So, when such error raised, should I generally trust the returned canonical tautomer?

2. In case of real error, would same input molecule be returned?

 

Hi,

1. So, when such error raised, should I generally trust the returned canonical tautomer?

Now , You can not decide whether the "timelimit overflow" occured or a "real structure error"  .

We should separate these error types ,and fix a bug which is present in the error handling program code even now. 

We do this asap , and fix will be available in the next bug fix release, probably next week.

 

Apart from this ;  Yes ,You generally should trust in the returned canonical tautomer.

 

2. In case of real error, would same input molecule be returned?

Yes.