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Starred repositories

5 stars written in Python
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Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Python 514 116 Updated Jan 13, 2025

A collection of QM data for training potential functions

Python 160 9 Updated Jan 23, 2025

A distributed compute and database platform for quantum chemistry.

Python 149 48 Updated Feb 1, 2025

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

Python 42 3 Updated May 3, 2020

PyProt makes working with protein files very convenient. It supports popular protein structure file formats such as PDB and MOL2.

Python 3 5 Updated Nov 20, 2014