Project description

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

Project details

These details have not been verified by PyPI

Project links

Homepage

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0.1.3

Mar 28, 2023

0.1.2

Feb 14, 2023

0.1.1

Jan 28, 2023

This version

0.1.0

Jan 25, 2023

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moldock-0.1.0.tar.gz (15.4 kB view hashes)

Uploaded Jan 25, 2023 Source

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moldock-0.1.0-py3-none-any.whl (21.1 kB view hashes)

Uploaded Jan 25, 2023 Python 3

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