Installation
============

This package is not release on PyPi, but could be easily installed via pip directly from the `GitHub Repo <https://github.com/ale94mleon/palmiche/>`_.

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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: bash

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


pip install
~~~~~~~~~~~

.. code-block:: bash

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