Installation¶

From conda¶

Conda builds avaiable for Linux, MacOs and Windws:

conda install -c conda-forge fpsim2

From source¶

It can be alternatively installed from source, Pybind11 is required for its build:

git clone https://github.com/chembl/FPSim2.git
pip install FPSim2/

clang 10 and above is able to apply some Auto-vectorization in AVX2 capable CPUs improving by ~25% the performance on Tanimoto searches. To get the boost set FPSIM2_MARCH_NATIVE env variable to 1:

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