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.. _installation:
Installation
============
.. warning::
Currently, the python bindings and the binary installation are two separate processes. The installation of the python bindings does not include the Vina executable, and vice versa.
Pre-compiled Executables: vina and vina_split
------------------------
The executables for the latest release are available here: `https://github.com/ccsb-scripps/AutoDock-Vina/releases <https://github.com/ccsb-scripps/AutoDock-Vina/releases>`_.
**Running**:
.. code-block:: bash
./vina_<version number>_<OS name>_<architecture> --help
Python bindings (Linux and Mac only)
---------------
**AutoDock Vina installation using pip**:
.. note::
When using ``pip``, it's good pratice to use a virtual environment and also the easiest solution (see ``meeko`` in :ref:`docking_requirements`). An example with the `Conda package manager <https://docs.conda.io/en/latest/>`_ is available further down.
.. code-block:: bash
$ pip install -U numpy vina
**AutoDock Vina installation in a Conda environment**:
The Anaconda Python distribution, which can be download from `https://docs.continuum.io/anaconda/install <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 <https://conda.pydata.org/miniconda.html>`_, 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 ``AutoDock Vina``. This environment can be re-used for installing ``meeko`` (see :ref:`docking_requirements`):
.. code-block:: bash
$ conda create -n vina python=3
$ conda activate vina
$ conda config --env --add channels conda-forge
3. And type the following command to install ``NumPy`` and ``AutoDock Vina``:
.. code-block:: bash
$ conda install -c conda-forge numpy swig boost-cpp libboost sphinx sphinx_rtd_theme
$ pip install vina
Building from Source
--------------------
.. warning::
Building Vina from source is NOT meant to be done by regular users!
- Step 1: **Install a C++ compiler suite**
- Ubuntu/Debian: ``sudo apt-get install build-essential``
- macOS: Install Xcode from the `AppStore <https://apps.apple.com/fr/app/xcode/id497799835?mt=12>`_ and the Command Line Tools (CLT) from the terminal ``xcode-select --install``
- Step 2: **Install Boost and SWIG**
- Ubuntu/Debian: ``sudo apt-get install libboost-all-dev swig``
- macOS (with `Homebrew <https://brew.sh>`_): ``brew install boost swig``
- Step 3: **Build Vina**
Start by downloading the lastest version of ``AutoDock Vina`` from github:
.. code-block:: bash
$ git clone https://github.com/ccsb-scripps/AutoDock-Vina
To compile the binary (you might need to customize the Makefile by setting the paths to the Boost library):
.. code-block:: bash
$ cd AutoDock-Vina/build/linux/release
$ make
To compile the Python bindings:
.. note::
The ``Conda`` package manager is used here to easily install the several dependencies needed to build the ``Autodock-Vina`` python bindings (see above how to create a dedicated environment).
.. code-block:: bash
$ conda activate vina
$ cd AutoDock-Vina/build/python
$ conda install -c conda-forge numpy boost-cpp swig
$ rm -rf build dist *.egg-info (to clean previous installation)
$ python setup.py build install
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