TC analog searching in ZINC: Difference between revisions
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(Created page with "Written by Jiankun Lyu, 2018/03/07 1) Create a directory for your searching results. mkdir tc_analog_searching cd tc_analog_searching 2) Create a file that contains ZINC I...") |
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Exmple: | Exmple: | ||
python /mnt/nfs/home/jklyu/zzz.script/analogs_searching/tc_search/tc_analoging_search_in_ZINC.py zincid.list 65 | python /mnt/nfs/home/jklyu/zzz.script/analogs_searching/tc_search/tc_analoging_search_in_ZINC.py zincid.list 65 | ||
Note: Don't run more than 50 ZINC IDs per job, because it takes a long time to finish. If you want to do it, you can split your ZINC ID list, then run them in parallel. | |||
Revision as of 21:35, 7 March 2018
Written by Jiankun Lyu, 2018/03/07
1) Create a directory for your searching results.
mkdir tc_analog_searching cd tc_analog_searching
2) Create a file that contains ZINC IDs of all the molecules you want to search for.
vim zincid.list
3) Run the script The syntax is like the commandline below:
python /mnt/nfs/home/jklyu/zzz.script/analogs_searching/tc_search/tc_analoging_search_in_ZINC.py zincid.list tc_in_percentile
Exmple:
python /mnt/nfs/home/jklyu/zzz.script/analogs_searching/tc_search/tc_analoging_search_in_ZINC.py zincid.list 65
Note: Don't run more than 50 ZINC IDs per job, because it takes a long time to finish. If you want to do it, you can split your ZINC ID list, then run them in parallel.