pyphyschemtools 0.9.5

A comprehensive Python toolbox for physical chemistry and cheminformatics

pyphyschemtools is a collection of Python utilities designed to facilitate data processing and analysis in the field of physical chemistry

This library is an integral part of the broader pyPhysChem project, aimed at integrating Python programming into physical chemistry education, spanning from Bachelor’s level to PhD students and early-career researchers. The pyPhysChem project is strategically positioned at the interface between higher education and cutting-edge research.

The pyPhysChem notebooks provide commented and illustrated examples covering fundamental topics—such as derivatives, integrals, NMR, or the hydrogen atom - while extending into advanced research applications. The repository also includes comprehensive resources for machine learning in chemistry, including artificial neural networks and autoencoders, bridging the gap between classroom theory and modern laboratory practice.

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Installation

Activate your python environment and run:

pip install pyphyschemtools

Main Tutorial: