ZINC15 chembl curation pipeline: Difference between revisions
Jump to navigation
Jump to search
(asdf) |
(asdf) |
||
| Line 6: | Line 6: | ||
* load the psql into a chembl20 schema. This requires editing the psql file as distributed. | * load the psql into a chembl20 schema. This requires editing the psql file as distributed. | ||
== Extract, process and load ChEMBL annotations == | == 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 | * as xyz, ~/store/chemblload/40/ README and files cited therein | ||
== Chemical clustering == | == Chemical clustering == | ||
Revision as of 17:09, 8 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.
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.