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awesome-python-chemistry

A curated list of Python packages related to chemistry

biopandas

Working with molecular structures in pandas DataFrames

canvas-lms

The open LMS by Instructure, Inc.

centre_of_mass

chempy

⚗ A package useful for chemistry written in Python

classical-piano-composer

contactanglecalculator

A TCL code for the calculation of contact angle of droplet wetting on solid substrates

data

Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

erp-hacks

A repo for storing scripts used to take care of ERP problems

fftool

Tool to build force field input files for molecular simulation.

first-pwa

gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).

holopin-badges

just for my holopin badges

ilff

Force field for ionic liquids.

illustrated-machine-learning.github.io

Website containing illustrations about Machine Learning theory!

journals

Tools and journal metadata for generating dependent CSL styles

mmtk

mmtools

Some collected tools for molecular simulation pipelines

networkx

Official NetworkX source code repository.

networkx_viewer

Interactive GUI for NetworkX graphs

openmd

Molecular Dynamics in the Open

protein-interaction-network

Computes a molecular graph for protein structures.

random_image_1

rdf

Radial Distribution Function code

scrape_colleges

Web scraper for college names and details

shocksolution_examples

Example code from shocksolution.com

slackin

Public Slack organizations made easy

stats-file

taptrail

An app which trails the user's touch motions on screen. This helps the user be mindful of their mobile usage

test_2

Small test repo