ZINC20 Warehousing Scripts: Difference between revisions
Jump to navigation
Jump to search
Jocastanon (talk | contribs) No edit summary |
Jocastanon (talk | contribs) |
||
| (6 intermediate revisions by the same user not shown) | |||
| Line 2: | Line 2: | ||
== Source Python environment before running == | == Source Python environment before running == | ||
source /nfs/home/s_mar/miniconda3/bin/activate | |||
== Updating Catalog Information== | == 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== | |||
python /nfs/home/s_mar/ | This script will update the substance table's reactive column. | ||
python /nfs/home/s_mar/warehouse.py -p '''partition''' -m update-subpat | |||
Latest revision as of 21:04, 15 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