Testing zinc21

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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