Whole Library TC to Knowns Calculations

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