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rxn4chemistry / rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
http://rxnmapper.ai
MIT License
286 stars 68 forks source link

Wrapper scripts #17

Closed UnixJunkie closed 2 years ago

UnixJunkie commented 3 years ago

Hello,

Here are two handy scripts: bin/rxnmap.py: atom-atom map a .rsmi file (reaction SMILES) bin/rsmi_center.py: compute chemical distance and extract reaction centers from a mapped .rsmi file

Regards, F.

UnixJunkie commented 2 years ago

@pschwllr Not interested?

UnixJunkie commented 2 years ago

Why was this PR closed?

avaucher commented 2 years ago

Sorry for that. I think that GitHub closed it automatically when I deleted the master branch - and now I can't reopen it.

UnixJunkie commented 2 years ago

Do you want me to submit it again? It has waited quite some time without any feedback, so I don't think you are interested though.

avaucher commented 2 years ago

To be honest, I haven't looked at the PR yet. But independently of that, I am in the process of checking the legal aspects of external contributions to our repos. Let me get back to you within the coming weeks :)