Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

new Tautomeric transform (ring-chain tautomerism) #2

Open
alexisparenty opened this issue Dec 24, 2015 · 0 comments
Open

new Tautomeric transform (ring-chain tautomerism) #2

alexisparenty opened this issue Dec 24, 2015 · 0 comments

Comments

@alexisparenty
Copy link

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant