This GitHub repository contains all information related to the Pan-Canadian Chemical Library (PCCL) project. For more information, visit https://pccl.thesgc.org.
If you find the PCCL useful or if you use it, please cite our paper:
Bedart, C. et al. The Pan-Canadian Chemical Library: A mechanism to open academic chemistry to high-throughput virtual screening. Scientific Data 11, (2024). doi:10.1038/s41597-024-03443-5
Inclusion and exclusion rules, as well as encoded chemical reactions, can be found in SMARTS format in the “PCCL_reactions” section.
- Synthon SMARTS with a Synthon ID for each type of reagent used.
- Global exclusion SMARTS filters.
- Synthon-specific exclusion SMARTS filters for each Synthon ID.
- Reaction tags for each Synthon ID.
- Chemical reaction SMARTS.
- Mapping of the chemical reactions using the reaction tags for each Synthon ID (as an example, a mapping “AB” will use the synthons defined with the letters A and B in the XXXX_Reagents.txt file).
The source code used for the https://pccl.thesgc.org website can be found in the “PCCL_website” section. This website also uses PostgreSQL functionalities as well as the RDKit database cartridge.
All the compounds can be found on Zenodo at https://zenodo.org/records/11371919