LoadingZINC15

This is the new loading procedure for ZINC15.

• 1. acquire SDF or SMILES of the source catalog. We prefer when we can wget the file directly.
• 2. you need to set up one row in the catalog table
• 3. you need to set up one row (at least) in the field table, if you are using SDF.
• 3a. pc2unix. visual inspection
• 4. as xyz in ~xyz/work/load ; ~/bin.masterload.csh <directory> <sdf|ism> 1 (or 2)
• 4a. there are important variations on 4 if the file is bigger than say 100K molecules
• 5. update purchasability ~/bin/updatepurchasability.csh <short_name>
• 6. update fingerprints

source /nfs/soft/www/apps/zinc15/zinc15-env/env.csh
python -m zinc.management update_fps -s interesting
python -m zinc.management update_fps -s current

• 7. blog about it. tweet about it. update the backlog page.

notes from teague

• [deplete.sh?]
• load_sdf_catalog
• update_purchasability
• update_fps -s current
• update_features
• update_fps -s interesting