Installation

Pypi

Builds available for Linux (x86_64, arm64), MacOS (x86_64, arm64) and Windows (x86_64):

pip install fpsim2

From source

For installation from source, Pybind11 is required as a build dependency.

To potentially enhance CPU similarity searches performance on modern CPUs through compiler optimizations, set the environment variable FPSIM2_MARCH_NATIVE to 1 (note that this may not always improve performance depending on your system):

export FPSIM2_MARCH_NATIVE=1
pip install git+https://github.com/chembl/FPSim2.git