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 |
Notes:
- This data has been obtained directly from ChemSpace and comprises building blocks.
- Ligands with less than 6 heavy atoms are excluded.