ZINC20 Warehousing Scripts

These scripts are used to update Zinc20 Molecules and their catalog information.

Source Python environment before running

source /nfs/home/s_mar/miniconda3/bin/activate

Updating Catalog Information

This script will update the substance table's purchasable, free, bb, purchasable_since columns.

 python /nfs/home/s_mar/warehouse.py -s start -e end -d delta -m update-catitem

Updating Reactivity Information

This script will update the substance table's reactive column.

 python /nfs/home/s_mar/warehouse.py -p partition -m update-subpat

Updating Fingerprint Information

This script will update fingerprints and assign them to the respective subtance.

 python /nfs/home/s_mar/warehouse.py -su subset -m update-fingerprints

Available Subsets:

 -interesting