Testing zinc21

This page describes testing zinc21 prior to full scale deployment.

set up zinc21

• install latest rdkit using conda (2019-03 version)
• install postgres11 with 2018-09 version of cartridge.
• install reference data

getting started

• login to yod as root, su to devtest (for now)
• source /mnt/nfs/home/devtest/anaconda3/bin/activate
• conda activate my-rdkit-env
• cd /mnt/nfs/home/devtest
• cd load2d
• sh new_batch

things to check on

• chembl25
• tetrazole processing
• jchem version
• OE version
• mitools version
• corina version
• processing of sterols
• processing of E/Z bonds
• processing of bridgehead stereochem
• bigint
• parallelism
• table partitioning
• split substance table, maybe split protomer table