Simple program to quickly dock ligands using Autodock Vina
Project description
AutoDocker
Simple program to quickly dock ligands using Autodock Vina.
Installation:
pip install AutoDocker
Usage:
Prepare receptor PDBQT
AutoDocker.protpdb2pdbqt("receptor.pdb")
Run docking calculation
AutoDocker.RunVina("path-to-vina-executable","receptor.pdbqt","ligand.pdbqt","config.txt")
More updates on running docking of a full database coming soon...
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
AutoDocker-0.1.0.tar.gz
(3.0 kB
view details)
Built Distribution
File details
Details for the file AutoDocker-0.1.0.tar.gz.
File metadata
- Download URL: AutoDocker-0.1.0.tar.gz
- Upload date:
- Size: 3.0 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.0 CPython/3.9.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8a400dfab23db65d48e830f82b3ff5e959e2706327c66d25ebe47b485d299506 |
|
| MD5 | 1406628be735976cf6a4f31878825699 |
|
| BLAKE2b-256 | 0cecbac262c0278b8aea4f218c9517fdd0c5b7b5fc7efb8b335561eca247a159 |
File details
Details for the file AutoDocker-0.1.0-py3-none-any.whl.
File metadata
- Download URL: AutoDocker-0.1.0-py3-none-any.whl
- Upload date:
- Size: 3.2 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.0 CPython/3.9.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 050afb15ec007ab6bb9ad49c2239cf2047b967fda8810fa9ffae614cd168f722 |
|
| MD5 | e2ce6eebfa0ee36fb5a987562a8adf73 |
|
| BLAKE2b-256 | c1b6a7ae893852bf166e0d6d2464a88b41a59ea55477d831433eb5b735cbadd1 |
