Simple package for fast molecular similarity searches
FPSim2 is a small NumPy centric Python/C++ RDKit based package to run fast compound similarity searches. FPSim2 performs better with high search thresholds (>=0.7). Currently used in the ChEMBL interface.
Highlights:
pip install fpsim2
or
conda install -c conda-forge fpsim2
Documentation is available at https://chembl.github.io/FPSim2/
To try out FPSim2 interactively in your web browser, just click on the binder icon