Generating extrema set: Difference between revisions
Jump to navigation
Jump to search
(Created page with "Written by Jiankun Lyu, 2019/10/12 extrema_set_gen------- working | |------ ZINC-downloader-3D-smi.database_...") |
No edit summary |
||
Line 2: | Line 2: | ||
extrema_set_gen------- working | 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. | 1) Make those directories above. | ||
Line 12: | Line 18: | ||
mkdir working | mkdir working | ||
2) Download databases index from ZINC | 2) Download databases index from ZINC with different charge types | ||
2.1) Go to ZINC http://zinc15.docking.org/tranches/home/# | 2.1) Go to ZINC http://zinc15.docking.org/tranches/home/# |
Revision as of 21:02, 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