Large-scale SMILES requesting

Written by Jiankun Lyu, 20170918

The hierarchy of the directories:

smiles_requesting/----- working/ 
              |                |
              |                |------ extract_all.sort.uniq.txt file(soft link)
              |                | 
              |                |------ db_zincid/
              |                                                 
              |                                                 
              |
              ------- scripts/ ------ submit.csh
                              |
                              |------ setup_substructure_searching_files.py
                              |
                              |------ setup_converting_fps_files.py
                              |
                              |------ combine_smi_and_fp.py
                              |
                              |------ check_outputs.csh

This tutorial is for requesting a large number of SMILES for docking results from ZINC server. Usually, the number is larger than 5M ZINC IDs.

1) Get ZINC ID and energy columns from the extract_all.sort.uniq.txt file

split -d -l 300000 ../combined.smi combined.smi_