Installation

This package only supports Python 3.5 or above.

The MDFPtools packages is built on various packages that is conda-installable. Therefore, either anaconda or miniconda is needed as prerequisites.

Once conda is available, execute the following commands to install all essential dependencies:

conda config --add channels omnia --add channels conda-forge
conda update --all
conda install numpy
conda install -c rdkit rdkit
conda install -c omnia openforcefield mdtraj pdbfixer

If one wishes to use the commercial software OpenEye install of RDKit during the parameterisation of the systems, then the relevant OpenEye modules need to be installed, follow detail here.

After all dependencies are installed, navigate to a directory where you wish to clone this repository and execute:

git clone https://github.com/rinikerlab/mdfptools.git
cd mdfptools
python setup.py build install

To use the machine-learned partial charged developed in our lab during the parameterisation stage, install separately the mlddec package.