ZINC15 chembl curation pipeline: Difference between revisions

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== TeeTee SEA calculation ==  
== TeeTee SEA calculation ==  


[[Category:ZINC15]]
[[Category:Curator]]
[[Category:Curator]]

Latest revision as of 00:28, 2 October 2015

When a new version of ChEMBL appears, the following steps need to be taken, in order.

Download and load ChEMBL as psql and sdf

  • download the psql and SDF files
  • load the SDF using the usual pipeline
  • load the psql into a chembl20 schema. This requires editing the psql file as distributed.

create a new schema

create schema chembl40; 

Extract, process and load ChEMBL annotations into the new schema

  • as xyz, ~/store/chemblload/40/ README and files cited therein

Chemical clustering

  • export chembl once loaded, then load the clusters back into ZINC.

SEA calculation

TeeTee SEA calculation