Search zinc22.py: Difference between revisions

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  <nowiki>
  <nowiki>
usage: search_zinc22.py [-h]
usage: search_zinc22.py [-h] [--get-vendors]
                         [--configuration-server-url CONFIGURATION_SERVER_URL]
                         [--configuration-server-url CONFIGURATION_SERVER_URL]
                         zinc_id_in results_out
                         zinc_id_in results_out
search for smiles by zinc22 id


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


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The output format is as follows:
The output format is as follows:
  <nowiki>
  <nowiki>
SMILES ZINC_ID SUPPLIER_CODE TRANCHE_NAME CATALOG_NAME</nowiki>
SMILES ZINC_ID TRANCHE_NAME</nowiki>
 
With --get-vendors the output format looks like this:
<nowiki>
SMILES ZINC_ID SUPPLIER_CODE TRANCHE_NAME CATALOG</nowiki>


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

Revision as of 06:18, 9 June 2022

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.