Metadata-Version: 2.1
Name: moldock
Version: 0.1.0
Summary: Python moldock to facilitate molecular docking
Home-page: https://github.com/ci-lab-cz/docking-scripts
Author: Pavel Polishchuk
Author-email: pavel_polishchuk@ukr.net
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: rdkit
Requires-Dist: rdkit (>=2017.09) ; extra == 'rdkit'

# Python scripts to facilitate molecular docking

This scripts can be used as standalone applications or by importing the key functions to other software. Scripts should support dask and distributed execution.

### Dependencies

from conda
```
conda install -c conda-forge python=3.9 rdkit scipy openbabel dask distributed
```

from pypi/github
```
pip install vina
pip install git+https://github.com/forlilab/Meeko@7b1a60d9451eabaeb16b08a4a497cf8e695acc63
```

### Licence
CC BY-NC-SA 4.0


