Installation

This package is not release on PyPi, but could be easily installed via pip directly from the GitHub Repo.

Via pip (standard)

In this case you must have a correct installation ofopenbable and autodock-vina. If you already have it, skip the creation of the conda environment and the conda dependencies installation:

Create conda environment and install conda dependencies

conda create -n palmiche -c conda-forge python"<3.12" vina ambertools openbabel openff-toolkit openmm
conda activate palmiche

pip install

# To get the version on development (only posable alternative for now)
pip install -U git+https://github.com/ale94mleon/palmiche.git@main