Quantify conformations of molecules
Project description
Puckepy
A library to describe and characterise molecules, written in Rust btw
puckepy.formalismto describe molecules quantitatively through various puckering formalismspuckepy.confsamplingto provide the functionality from pucke.rs inPythonpuckepy.geometryto describe molecules by elementary geometrical attributes
Documentation
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Online documentation can be found here !
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The Python library has been annotated with python stub files
.pyi. This allowsdefinition on hoverfunctionality, useful for reading docstrings while writing in your preferred editor.
Installation
Requires Python3 >= 3.12 and Rust >= 1.85
- Installation protocol can be found here !
Author
Written and designed by Jérôme Rihon
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