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binghong-ml / retro_star

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
MIT License
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Training and validation routes #20

Open aced125 opened 1 year ago

aced125 commented 1 year ago

Are these available? I can only see the test routes.

frazierbaker commented 2 weeks ago

@aced125 did you ever get access? https://github.com/junsu-kim97/self_improved_retro seems to have the same split, with training routes available at this link: https://www.dropbox.com/s/0nezo0xith8bnml/routes_train.pkl?dl=0, but I cannot find the validation routes.

@binghong-ml if you have the reaction smiles for the routes that would be helpful, since the fingerprints included in the validation and training value function files may map to multiple products.

frazierbaker commented 2 weeks ago

Actually, I just found this issue #2 has the links to the validation and train routes. I suggest maybe adding these to the README for ease of access. https://github.com/binghong-ml/retro_star/issues/2