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PatWalters / practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

Jupyter Notebook 885 162 Updated Mar 6, 2025

remseven / acpype

Forked from alanwilter/acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

Python 1 Updated Nov 18, 2021

wjm41 / molplotly

add-on to plotly which show molecule images on mouseover!

Python 250 26 Updated Apr 10, 2024

charnley / rmsd

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

Python 520 117 Updated Jan 13, 2025

numat / RASPA2

NO LONGER UPDATED. Use the official repository.

C 80 69 Updated May 27, 2020