Generating extrema set
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Written by Jiankun Lyu, 2019/10/12
extrema_set_gen------- working | |------ ZINC-downloader-3D-smi.database_index | |------ sub_pattern.smarts
1) Make those directories above.
mkdir extrema_set_gen cd extrema_set_gen mkdir working
2) Download databases index from ZINC
2.1) Go to ZINC http://zinc15.docking.org/tranches/home/#
2.2) Choose the tranches you want to do substructure searching
2.3) download the databases index file
2.4) download the file above and save it as ZINC-downloader-2D-smi.database_index, then upload the file to the working directory
3) Run extrema set generation on 5 different charge types