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XuhanLiu / DrugEx

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
MIT License
189 stars 66 forks source link

Missing zinc/ folder #2

Open cthoyt opened 5 years ago

cthoyt commented 5 years ago

The dataset.py script requires a folder called zinc/ but it's not included in the repository. Is this some data that should be downloaded from ZINC?

Would you be able to provide either a shell script or another python script that could take care of getting this data from the source?

XuhanLiu commented 5 years ago

@cthoyt Because the ZINC database is so big, I cannot provide all of the files here. If you want to run it, you have to download all of the ZINC database by yourself and put all of the files in ZINC/ folder. The link is http://files.docking.org/2D/