Generating extrema set: Difference between revisions
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2.2) Choose the tranches you want to do substructure searching | 2.2) Choose the tranches you want to do substructure searching | ||
[[File: | [[File:Minus2.png.png|thumb|center|500px|Choose the tranches you want to generate extrema set for testing the charge preference]] | ||
2.3) download the databases index file | 2.3) download the databases index file |
Revision as of 21:06, 12 October 2019
Written by Jiankun Lyu, 2019/10/12
extrema_set_gen------- working | |------ ZINC-downloader-3D-minu2.database_index | |------ ZINC-downloader-3D-minu1.database_index | |------ ZINC-downloader-3D-neutral.database_index | |------ ZINC-downloader-3D-plus1.database_index | |------ ZINC-downloader-3D-plus2.database_index
1) Make those directories above.
mkdir extrema_set_gen cd extrema_set_gen mkdir working
2) Download databases index from ZINC with different charge types
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