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Pyquante2 ⭐ 139

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

extract and tweak data from electrochemical tests of cells

Spitfire ⭐ 30

Spitfire is a Python/C++ library for constructing tabulated chemistry models and solving differential equations.

MultiResolution Chemistry

📝✨ Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io

The Vertebrate Genomes Project Mitogenome Assembly Pipeline

Python modules for quantum thermochemistry calculations.

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

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