Installation

2024-04-05 02:11| 来源: 网络整理| 查看: 265

Python bindings

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

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 Software requirements). An example with the Conda package manager is available further down.

$ 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. 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.

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

Create a dedicated environment for AutoDock Vina. This environment can be re-used for installing meeko (see Software requirements):

$ conda create -n vina python=3 $ conda activate vina $ conda config --env --add channels conda-forge

And type the following command to install NumPy and AutoDock Vina:

$ conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme $ pip install vina

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