RDKit has been the dominant cheminformatics library since its open-source release in 2006. It is written in C++, wrapped in Python, and has accumulated nearly two decades of validated chemistry: SMILES and SMARTS parsing, multiple fingerprint types, 2D coordinate generation, 3D conformer generation, MMFF94 and UFF force fields, a PostgreSQL cartridge. Most cheminformatics pipelines assume it is p…
