vina

library1.2.7pypypi✓ verified 86d ago

vina provides a Python interface to AutoDock Vina, a widely used tool for molecular docking and virtual screening. Current version: 1.2.7, release cadence: irregular, last update 2023.

ai-ml

pip install vina

package ↗homepage ↗

INSTALL

IMPORT

SIG · VINA

vina

ai-mlpythonv1.2.7

Install

4.4s avg

Import

245ms

Disk

115MB

Pass rate

8/ 10

Env Coverage8 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v1.2.7 · pip install

no network on importno background threads

Install × environment matrix

Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux

musl

glibc

py 3.10

✓ —

✓ 3.8s

py 3.11

✓ —

✓ 4s

py 3.12

✓ —

✓ 4.4s

py 3.13

✕ build_error

py 3.9

✓ —

✓ 5.4s

115MB installed

● package 115MB

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

Vina

✓ from vina import Vina

Correct import for the main docking class.

Basic molecular docking using Vina Python interface.

from vina import Vino v = Vino(sf='vina') v.set_receptor('protein.pdbqt') v.set_ligand('ligand.pdbqt') v.compute_vina(center=[0, 0, 0], box_size=[20, 20, 20]) v.write_poses('output.pdbqt', n_poses=5) print('Docking complete')

Debug

Known issues

gotchaThe vina package requires the AutoDock Vina binary installed and accessible in PATH. The Python package is just a wrapper.

fix

Install Vina binary (e.g., conda install -c bioconda autodock-vina) before using the Python package.

affects: all

gotchaInput files (protein, ligand) must be in PDBQT format. Standard PDB or SDF will cause errors.

fix

Use tools like Meeko or AutoDockTools to convert ligands to PDBQT.

affects: all

deprecatedThe class name changed from 'Vina' to 'Vino' in version 1.2.0. Older tutorials use `from vina import Vina`.

fix

Use `from vina import Vino` for version 1.2.x. For compatibility, check `vina.__version__`.

affects: >=1.2.0

Errors

Common errors & fixes

ImportError: cannot import name 'Vina' from 'vina'

The class was renamed to Vino in vina 1.2.0.

fix

Use `from vina import Vino` instead.

RuntimeError: Vina executable not found. Please install AutoDock Vina.

The Vina binary is missing from PATH.

fix

Install AutoDock Vina binary (e.g., via conda or download from official site) and ensure it's in PATH.

ValueError: Invalid file format. Expected .pdbqt.

Input files must be in PDBQT format.

fix

Convert your receptor and ligand to PDBQT using tools like prepare_receptor4.py and prepare_ligand4.py from AutoDockTools.

Upgrade

Version history

1.2.7latest on PyPI · released Feb 26, 2025

Audit

Dependencies

autodock-vina (binary)requiredRequired for docking calculations; vina calls the Vina executable under the hood.

Agent activity

55 hits · last 30 days

node

OpenAI (training)

Resources

packagehttps://pypi.org/project/vina/ ↗

homepagehttps://ccsb.scripps.edu/ ↗