Missing zinc/ folder #2
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cthoyt
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Jun 21, 2019
It looks like the data for ZINC is already available in the repo (see XuhanLiu#2) but I reorganized some fo the code in main() to make more extensible for later - added better tqdm logging - excised regex to save time on parsing/compilation
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@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/ |
martin-sicho
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Nov 15, 2019
Closes XuhanLiu#1, Closes XuhanLiu#2, Closes XuhanLiu#5, Closes XuhanLiu#6 (Integration of changes from PR XuhanLiu#3, also closes PR XuhanLiu#7 since those changes are now merged with the integrated changes from PR XuhanLiu#3) # Conflicts: # .gitignore # README.md # agent.py # pretrainer.py # src/drugex/dataset.py # src/drugex/designer.py # src/drugex/environ.py # src/drugex/model.py
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The
dataset.pyscript requires a folder calledzinc/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?
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