tautomers : avoid carboxylate tautomers production
Dear all,
Using tautomers application, I have seen that in its default mode, if there is a carboxylate function, it generates the two possibilities. Is it possible that it doesn't ? Because when we convert it in mol2 (charges adding), the result is the same (O.co2) and we obtain doublons!
Thanks a lot,
Emilie
Hi,
Do you know when the new version of tautomers will appear... because it's a shame to generate all tautomers and have to remove duplicates afterwards (that's take a very long time).
Or do you have an idea how to avoid this generation? Or maybe can I re-use the program FILTER with the option -unique after TAUTOMERS?
Thanks,
Emilie
Hi,
I have tried to use Filter for removing tautomer duplicates with the option -unique true, and it was successful until I realized that filter removes stereoisomers too :@ in spite of the real specification on C (1 or 2 in sdf file).
Do you have an idea to avoid this?
Thanks a lot.
Emilie
Thanks for your fast reply,
I am waiting for the new version !
Regards,
Emilie
Does the new version of tautomers in Quacpac (1.5) solves the problem of duplicates?
Emilie
Hi Emilie,
Yes, we fixed the duplication problem in QUACPAC 1.5 and now only unique tautomers appear in the output.
Best regards,
Ben
P.S. We are transferring all forums and such to a new site http://hivemind.eyesopen.com/ That is now the recommended venue for asking questions.
Hi Emilie,
The current version of the tautomers application has a known problem with duplicates that will be fixed in the next version. The current program will generate all tautomers without regard to symmetry, which causes duplicates to be created when it's possible for multiple paths to generate tautomers that can be rotated into each other. The next version of the program will prevent any duplicates from being present in the output set of tautomers.
Best Regards,
Ben