LoadingZINC15

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Revision as of 17:01, 22 June 2015 by Frodo (talk | contribs) (asdf)
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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