Which chemical databases are available

A number of chemical databases are available to search using sub-structure and similarity search, using the RDKit cartridge.

Currently we have loaded the following databases available:

Name Date/Version Number of Molecules Reference
MolPort Feb 2021 7,776,921 https://www.molport.com/shop/database-download
ChemSpace Feb 2021 (1) 20,012,573 https://chem-space.com/
ChEMBL 28 2,066,376 https://chembl.gitbook.io/chembl-interface-documentation/downloads
PDB Ligand Feb 2021 685,329 (2) http://ligand-expo.rcsb.org/ld-download.html


  1. This data has been obtained directly from ChemSpace and comprises building blocks.
  2. Ligands with less than 6 heavy atoms are excluded.