The Database Toolkit for Python

The ReactionMechanismGenerator Database Standard and Database

Main InChI repository

Find the structures for molecules

The IUPAC WorldFAIR Cookbook for FAIR chemical data

😀😜🔂 World’s only programming language that’s bursting with emojis

pythonic interface to virtual screening software

Machine Learning model for molecular micro-pKa prediction

The official repository of Uni-pKa

toolkit for prediction pKa values of small molecules via graph convolutional networks

Write reproducible code for getting and processing ChEMBL

Godot development tools for VSCode

A package which efficiently applies any function to a pandas dataframe or series in the fastest available manner

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

Takes CSV or tab-delimited data from Excel and converts it into several web-friendly formats, include JSON and XML.

a molecular descriptor calculator

A modern LaTeX Beamer theme

The HTML Presentation Framework

reveal.js on steroids! Get beautiful reveal.js presentations from any Markdown file

Python GUI program for a quick estimation of physicochemical properties of molecules.

matplotlib: plotting with Python

Extendable version manager with support for Ruby, Node.js, Elixir, Erlang & more

A Sphinx extension to automatically document argparse commands and options

Converts clipboard content to smiles and much more

Fast Molecular Property Prediction with mordredcommunity