ZINC15 chembl curation pipeline

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.