Installation

Requirements

These libraries are installed during pip installation.

Python >= 3.11 (older versions might work too, but testing is done with 3.11)
NumPy
MDAnalysis
pandas
openbabel >= 3.2.0
aqme
PyYAML
rdkit

Source Code (recommended)

The source code is available from https://github.com/Klem-Research-Group/QMzyme.

git clone https://github.com/hklem/QMzyme.git
cd QMzyme

# The next 2 commands are optional, but recommended
conda create -n qmzyme "python==3.11"
conda activate qmzyme

pip install -e . # the -e signifies developer install

# If you want to run tests you can install the required dependencies by executing:
pip install 'QMzyme[test]'

From PyPi

The data files used in the Tutorials and Cookbook documentation section may not be included if you do the pip install. You can download the data files as you wish directly from the GitHub repo.

pip install QMzyme #NOTE the PyPi distribution still under development. User interface may break