Installation

Currently working on Linux. We did not test on Windows and Mac.

OpenDock installation using pip:

Note

When using pip, it’s good pratice to use a virtual environment and also the easiest solution. An example with the Conda package manager is available further down.

$ pip install opendock

OpenDock installation in a Conda environment:

The Anaconda Python distribution, which can be download from https://docs.continuum.io/anaconda/install. This is a Python distribution specially designed for scientific applications, with many of the most popular scientific packages preinstalled. Alternatively, you can use Miniconda, which includes only Python itself, plus the Conda package manager.

  1. Begin by installing the most recent 64 bit, Python 3.x version of either Anaconda or Miniconda

  2. Create a dedicated environment for OpenDock

$ conda create -n opendock python=3.8
$ conda activate opendock
$ conda config --env --add channels conda-forge

  1. Before you can use the framework, you may install the following python packages

$ pip install prody
$ pip install numpy
$ pip install pytorch
$ pip install pandas
$ pip install scipy
$ pip install scikit-learn

  1. Install OpenDock package from source

$ cd opendock/
$ pip install .