Python interface to AutoDock Vina
Project description
AutoDock Vina - Python API
Requirements
You need, at a minimum (requirements):
- Python (>=3.5)
- Numpy
- SWIG
- Boost-cpp
- Sphinx (documentation)
- Sphinx_rtd_theme (documentation)
Installation (from source)
I highly recommand you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this:
$ conda create -n vina python=3
$ conda activate vina
$ conda install -c conda-forge numpy swig boost-cpp sphinx sphinx_rtd_theme
Finally, we can install the Vina
package
$ git clone https://github.com/ccsb-scripps/AutoDock-Vina
$ cd AutoDock-Vina
$ git checkout boost-python
$ cd build/python
$ python setup.py build install
Quick tutorial
#!/usr/bin/env python
from vina import Vina
v = Vina()
v.set_receptor(rigid_pdbqt_filename="protein.pdbqt")
v.set_ligand_from_file('ligand.pdbqt')
v.compute_vina_maps(center=[0., 0., 0.], box_size=[30, 30, 30])
print(v.score())
print(v.optimize())
v.dock(exhaustiveness=32)
v.write_poses(pdbqt_filename="docking_results.pdbqt")
Full documentation
The installation instructions, documentation and tutorials can be found on readthedocs.org.
Citations
- Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461.
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