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awesome-python-chemistry

A curated list of Python packages related to chemistry

bga-coinche

Coinche (belote card game) implementation for BoardGameArena

chemistry_examples

countdown_oracle

doctoral-thesis

example_friday

example_repo

Hello

hf

Translating Szabo and Ostlund HF code to Python

hpc-python

Python in High Performance Computing

lj_dynamics

Lennard-Jones Molecular Dynamics in Python

ljmd

Lennard-Jones Molecular Dynamics for beginners

m-rivera.github.io

Personal website

mnist_for_kaggle

Neural network example for the Kaggle 'Digit Recognizer' challenge

mootler

Your Moodle butler who gives usage reports from activity logs.

outcar2xyz

Utility to turn a VASP optimisation into an xyz trajectory

plot_nx

A plotting tool for Newton-X spectrum output

pythoninchemistry.github.io

pythoninchemistry.github.io

rmsd

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

roman_add

Python tool to add two Roman numerals together

test

the-turing-way

Host repository for The Turing Way: a how to guide for reproducible data science