Generating extrema set: Difference between revisions
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[[File:Plus2.png|thumb|center|500px|Choose the +2 charged tranches for your extrema set]] | [[File:Plus2.png|thumb|center|500px|Choose the +2 charged tranches for your extrema set]] | ||
2.3) download the databases index file | 2.3) download the databases index file for each charge type | ||
[[File: | [[File:Download.png|thumb|center|500px|download the databases index file for each charge type]] | ||
2.4) download the file above and save it as ZINC-downloader-2D-smi.database_index, then upload the file to the working directory | 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 | 3) Run extrema set generation on 5 different charge types |
Revision as of 21:15, 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 generate extrema set for testing the charge preference. The goldilocks set has been chosen here as an example.
2.3) download the databases index file for each charge type
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