ZINC20 Warehousing Scripts: Difference between revisions

Latest revision as of 00:37, 26 November 2024

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

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

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

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

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

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

@@ Line 1: / Line 1: @@
-<div id="mainpage"></div><!--
 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
-* This script will update the substance table's purchasable, free, bb, purchasable_since columns.
+Available Subsets:
-   python /nfs/home/s_mar/warehousing.py '''start end delta'''
+   -interesting