François Bérenger
François Bérenger
I installed via pip. ``` pip install molvs ```
this is probably the file that needs a fix: https://github.com/mcs07/MolVS/blob/master/molvs/cli.py
also, output to sdf file is not supported (it creates a mol file instead)
I'll send a patch for some of these.
I sent a PR with a fix. Use the molVS that is inside of rdkit, then you should be good to go.
It is in there: https://github.com/flatkinson/standardiser
would be nice if the two projects join force, so that the community has access to a killer tool
I think that the part that does tautomer choosing is not part of rdkit.
@susanhleung should know if this has been completely integrated into rdkit
@msteijaert the CLI is in rdkit/Contrib/MolVS/molvs_cli.py