Whole Library TC to Knowns Calculations: Difference between revisions
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| |------ smi.sdi | | |------ smi.sdi | ||
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| |------ db_smi | | |------ db_smi-------combined.smi | ||
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|------ combine_tc_matrix.py | |------ combine_tc_matrix.py | ||
1) Make those directories above. | |||
mkdir TC_calculations | |||
cd TC_calculations | |||
mkdir working | |||
mkdir scripts | |||
2) Query SMILES from ZINC or prepare by yourself. | |||
2.1) Query SMILES from ZINC | |||
See http://wiki.docking.org/index.php/Large-scale_SMILES_Requesting_and_Fingerprints_Converting | |||
2.2) Prepare by yourself |
Revision as of 20:20, 24 May 2018
Written by Jiankun Lyu, 20180524
The hierarchy of the directories:
TC_calculations---------- working | | | |------ smi.sdi | | | |------ db_smi-------combined.smi | | | ------- scripts ------ submit.csh | |------ check_outputs.csh | |------ setup_tc_calculations.py | |------ make_chunks_for_file_new.py | |------ combine_tc_matrix.py
1) Make those directories above.
mkdir TC_calculations cd TC_calculations mkdir working mkdir scripts
2) Query SMILES from ZINC or prepare by yourself. 2.1) Query SMILES from ZINC See http://wiki.docking.org/index.php/Large-scale_SMILES_Requesting_and_Fingerprints_Converting 2.2) Prepare by yourself