Installation

Requirements:

• Python 3.6+

• RDKit (2020.03+)

• MDAnalysis (2.0+)

• Pandas (1.0+)

• NumPy

• SciPy

• tqdm

The simplest way to install ProLIF dependencies is to use conda:

# create a separate virtual environment
conda create -n prolif
# activate it
conda activate prolif
# install main dependencies
conda config --add channels conda-forge
conda install rdkit cython

We strongly encourage users to install ProLIF in a separate virtual environment, as it currently (and temporarily) depends on a custom fork of MDAnalysis.

The rest of the dependencies are automatically installed through pip when installing prolif:

pip install git+https://github.com/chemosim-lab/ProLIF.git

Alternatively, you can install a specific release version as follow:

pip install https://github.com/chemosim-lab/ProLIF/archive/v0.3.0.zip

Note

Until MDAnalysis version 2.0.0 is out, ProLIF can only be installed through our GitHub repository. Once MDAnalysis v2.0.0 is out, it will be made available as a standard PyPI package and installable with pip install prolif.