ZINC15 chembl curation pipeline: Difference between revisions
Jump to navigation
Jump to search
(asdf) |
(asdf) |
||
Line 21: | Line 21: | ||
== TeeTee SEA calculation == | == TeeTee SEA calculation == | ||
[[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.