Other Python libraries to be checked

[dprada]

Opened issue to list here other Python libraries to be checked.

[dprada]

ProLIF

From the source: "ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for protein-ligand and protein-protein interactions extracted from molecular dynamics trajectories and docking simulations."

https://github.com/chemosim-lab/ProLIF

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py3Dmol

From the source: "A simple IPython/Jupyter widget to embed an interactive 3Dmol.js viewer in a notebook.
The widget is completely static, which means the viewer doesn't need a running IPython kernel to be useful and web pages and presentations generated from the notebook will work as expected. However, this also means there is only one-way communication between the notebook and the viewer."

https://github.com/3dmol/3Dmol.js/tree/master/py3Dmol
https://birdlet.github.io/2019/10/02/py3dmol_example/

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OMMProtocol

From the source: "A command line application to launch molecular dynamics simulations with OpenMM"

https://github.com/insilichem/ommprotocol

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IOData

From the source: "IOData is a HORTON 3 module for input/output of quantum chemistry file formats. Documentation is here: https://iodata.readthedocs.io/en/latest/index.html"

https://github.com/theochem/iodata

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PypKa

From the source: "A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism DOI: 10.1021/acs.jcim.0c00718"

https://github.com/mms-fcul/PypKa