TC analog searching in ZINC

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.

John says: Please do not run in parallel as it puts potentially lethal strain on our servers.