ZINC20 Warehousing Scripts
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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