LoadingZINC15: Difference between revisions
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* 3. you need to set up one row (at least) in the field table, if you are using SDF. | * 3. you need to set up one row (at least) in the field table, if you are using SDF. | ||
* 3a. pc2unix. visual inspection | * 3a. pc2unix. visual inspection | ||
* 4. as xyz in ~xyz/work/load ; ~/bin.masterload.csh | * 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 | * 4a. there are important variations on 4 if the file is bigger than say 100K molecules | ||
* 5. update purchasability ~/bin/updatepurchasability.csh <short_name> | * 5. update purchasability ~/bin/updatepurchasability.csh <short_name> | ||
Revision as of 23:07, 20 June 2015
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.