LoadingZINC15

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Revision as of 20:20, 20 June 2015 by Frodo (talk | contribs)
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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
  • 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
  • 7. blog about it