5 ms·
Does this do structural formulae too? Was thinking of InChI[0] but on Googling SMILES and SELFIES I found this[1] talk, this[2] paper and my goodness I've been
by logifail 11mo ago
Does this do structural formulae too?
Was thinking of InChI[0] but on Googling SMILES and SELFIES I found this[1] talk, this[2] paper and my goodness I've been down a few rabbit holes since...
[0] https://en.wikipedia.org/wiki/International_Chemical_Identifier https://en.wikipedia.org/wiki/International_Chemical_Identif...
[1] https://www.inchi-trust.org/wp/wp-content/uploads/2019/12/18.-IUPAC-SMILES-update-and-breakout_InChI2019-20190821.pdf https://www.inchi-trust.org/wp/wp-content/uploads/2019/12/18...
[2] https://pubs.rsc.org/en/content/articlehtml/2022/dd/d1dd00013f https://pubs.rsc.org/en/content/articlehtml/2022/dd/d1dd0001...
- jugoetz 11mo agoNo, in Python you can use rdkit (https://github.com/rdkit/rdkit https://github.com/rdkit/rdkit) for that