I have never used it, but RDKit has functionality to standardize the
representation, as described here:
https://bitsilla.com/blog/2021/06/standardizing-a-molecule-using-rdkit/. I
couldn't say if either approach is better/worse than the other. With
tautomers, my guess is that you have to either be c
Hi,
I am wondering if anyone has made use (in the form of code, scripts, etc) of
this database to identify canonical tautomers or the most stable ensemble of
tautomers for organic, drug-like molecules:https://github.com/WahlOya/Tautobase
The attached reference also looks very very detailed:
http
2 matches
Mail list logo
