ZINC20 Warehousing Scripts: Difference between revisions
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== Updating Reactivity Information== | == Updating Reactivity Information== | ||
This script will update the substance table's reactive column. | This script will update the substance table's reactive column. | ||
python /nfs/home/s_mar/warehouse.py - | 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 | |||
Latest revision as of 00:37, 26 November 2024
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