https://github.com/informaticsmatters/docker-vina
https://github.com/informaticsmatters/docker-vina
Last synced: 29 days ago
JSON representation
- Host: GitHub
- URL: https://github.com/informaticsmatters/docker-vina
- Owner: InformaticsMatters
- Created: 2023-03-26T11:38:02.000Z (about 3 years ago)
- Default Branch: master
- Last Pushed: 2025-11-26T12:53:38.000Z (7 months ago)
- Last Synced: 2025-11-29T03:25:01.089Z (7 months ago)
- Language: Python
- Size: 1.73 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Docker container image for Autodock VINA
This image is for Autodock VINA version 1.2, including the new Python bindings.
See [here](https://autodock-vina.readthedocs.io/en/latest/index.html) for more details on VINA.
The image contains small example data in the /data direectory. To test it all works try this:
```
$ docker run -it --rm -w /data informaticsmatters/vina:latest python first_example.py
Computing Vina grid ... done.
Score before minimization: -12.513 (kcal/mol)
Performing local search ... done.
Score after minimization : -13.249 (kcal/mol)
Performing docking (random seed: -982848921) ...
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -13.11 0 0
2 -11.14 3.039 12.42
3 -10.93 3.926 12.27
4 -10.54 2.584 12.62
5 -10.47 1.427 2.074
6 -10.3 3.258 12.13
7 -9.844 1.752 13.63
8 -9.761 3.519 12.31
9 -9.499 2.787 12.6
10 -9.366 2.416 13.96
11 -9.325 1.588 2.662
12 -8.838 3.95 12.63
13 -8.613 3.916 12.97
14 -8.581 1.785 13.37
15 -8.367 4.092 6.596
16 -8.327 4.062 12.65
17 -8.218 2.385 4.233
18 -8.013 1.879 4.093
19 -7.759 3.32 6.313
20 -7.696 7.369 12.46
```