ZINC15 chembl curation pipeline: Difference between revisions
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When a new version of ChEMBL appears, the following steps need to be taken, in order. | |||
* download | == 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. | |||
== Extract, process and load ChEMBL annotations == | |||
* | * 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 == | |||
[[Category:ZINC15]] | [[Category:ZINC15]] | ||
[[Category:Curator]] | [[Category:Curator]] | ||
Revision as of 22:15, 5 July 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.
Extract, process and load ChEMBL annotations
- as xyz, ~/store/chemblload/40/ README and files cited therein
Chemical clustering
- export chembl once loaded, then load the clusters back into ZINC.