Search zinc22.py

usage: search_zinc22.py [-h] [--get-vendors]
                        [--configuration-server-url CONFIGURATION_SERVER_URL]
                        zinc_id_in results_out

search for smiles by zinc22 id

positional arguments:
  zinc_id_in            file containing list of zinc ids to look up
  results_out           destination file for output

optional arguments:
  -h, --help            show this help message and exit
  --get-vendors         get vendor supplier codes associated with zinc id
  --configuration-server-url CONFIGURATION_SERVER_URL
                        database containing configuration for zinc22 system

search_zinc22.py is a simple script for looking up zinc ids on the zinc22 system. The operation is simple- provide a file containing a list of zincids and a destination file to write to. The script will give you a progress bar as it searches the system. If a database is down, the script will let you know and continue gathering the results it can.

The output format is as follows:

SMILES ZINC_ID TRANCHE_NAME

With --get-vendors the output format looks like this:

SMILES ZINC_ID SUPPLIER_CODE TRANCHE_NAME CATALOG

Meaning the script will find all supplier codes and smiles associated with the provided zinc ids.

You can find it in the wild @ /nfs/home/xyz/btingle/bin/2dload.testing/utils-2d/tin/search_zinc22.py

Make sure to source /nfs/home/xyz/btingle/bin/2dload.testing/py36_psycopg2/bin/activate before running. The only non-standard part of this environment is the psycopg2 module, if you want to create your own environment.