TC analog searching in ZINC
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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