Dear ChemAxon team,
I was working around with chemical terms functions, i.e. dominantTautomer and majorTautomer, and stack with several problems. Any help with fixing these issues would be much appreciated!
I'm using Evaluator 126.96.36.199 on Ubuntu 16.04.
1) For example, there are two molecules:
When I tried to get the first dominant tautomers: $evaluator -e 'dominantTautomer(0)' ca_s.smiles
I got these tautomers for each of the molecules respectively:
In the second tautomer guanine seems to be not in the dominant tautomer form.
So, does 0-index in dominantTautomer(0) corresponds simply to the first item in an dominantTautomers array, but not necessary to the major tautomer structure in the distribution?
However, $evaluator -e 'dominantTautomer(0, "7.4")' ca_s.smiles gives the major tautomers for both molecules.
majorTautomer() function worked perfectly, given the tautomers needed.
Thus, I decided to use majorTautomer() function to generate tautomers for my compound databse in sdf. Unfortunately, I faced with another problem.
2) Evaluation of majorTautomer() on my database crashed with the error (see Pic.1). I was able to find the structure causing crash:
I removed it from my database and evaluated again. And got the similar error again, but with another molecule:
Not suprisingly, tautomer calculation plugin in InstantJChem crashed on these molecules with the same errors. My database is big, and I'm not able to find manually all the molecules, causing crashes. But, very similar structures worked perfectly, e.g.:
I tried to evaluate dominantTautomers(0) on them, and it worked without errors!..
So, I'm completely lost with these problems. I would be grateful for any help!