You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Many thanks for providing the very useful Molvs library licence free. I have been using it in a script to detect structure duplicates in different databases when only structural information are provided (no name, no CAS number), by looping through all possible tautomeric forms of structures that have the same molecular formula. It works greats and I am happy to share the code if you are interested. There is one limitation that I would like to cover: the ring-chain tautomerism. As an example, the drug warfarin can exist in an open form O=C(OC1=CC=CC=C12)C(C(CC(C)=O)C3=CC=CC=C3)=C2O or a closed form O=C(OC1=CC=CC=C12)C3=C2OC(O)(C)C(C(C)=O)C3C4=CC=CC=C4. Same for many sugars… I have an exhaustive list of those additional ring-chain tautomeric transformations and I would like to add them to your default Tautomer_transforms knowledge base. Could you please let me know how I could achieve that by telling me how I can add additional SMARTS to cover the missing tautomer transforms, and how I can call this updated dictionary of tautomer_transforms from my script?
Many thanks and regards,
Alexis Parenty
The text was updated successfully, but these errors were encountered:
Many thanks for providing the very useful Molvs library licence free. I have been using it in a script to detect structure duplicates in different databases when only structural information are provided (no name, no CAS number), by looping through all possible tautomeric forms of structures that have the same molecular formula. It works greats and I am happy to share the code if you are interested. There is one limitation that I would like to cover: the ring-chain tautomerism. As an example, the drug warfarin can exist in an open form O=C(OC1=CC=CC=C12)C(C(CC(C)=O)C3=CC=CC=C3)=C2O or a closed form O=C(OC1=CC=CC=C12)C3=C2OC(O)(C)C(C(C)=O)C3C4=CC=CC=C4. Same for many sugars… I have an exhaustive list of those additional ring-chain tautomeric transformations and I would like to add them to your default Tautomer_transforms knowledge base. Could you please let me know how I could achieve that by telling me how I can add additional SMARTS to cover the missing tautomer transforms, and how I can call this updated dictionary of tautomer_transforms from my script?
Many thanks and regards,
Alexis Parenty
The text was updated successfully, but these errors were encountered: