Chemistry Libraries

Awesome software projects sub-categorized by focus. To the extent possible under law, all contributors have waived all copyright and related or neighboring rights to this work.

With computationally demanding portions written in C++, exports of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4 strives to be friendly to both users and developers. P…

PubChemPy provides a way to interact with PubChem in Python. It allows chemical searches by name, substructure and similarity, chemical standardization, conversion between chemical file formats, depi…

This is the only official Python client library developed and supported by ChEMBL group. The library helps accessing ChEMBL data and cheminformatics tools from Python. You don't need to know how to w…

The skeletal structure is designed to help you get started, but do not feel limited by the skeleton's features included here. Just to name a few things you can alter to suit your needs: change contin…

on your machine and you're good to go. For univariate ("one-dimensional") integrals, every new iteration contains one function. For bivariate ("two-dimensional") domains, every level will contain on…

The following is the textbook used for the Scientific Computing Chemists course intended to teach chemists and chemistry students basic computer programming in Python and Jupyter Notebooks and advanc…

An environment for atomistic machine learning in Python for applications in catalysis. Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regression machine le…

ElectronVisualized provides an interactive visualization in the areas of chemistry and quantum mechanics. The app showcases atomic orbitals through electron density — alongside with molecular orbital…

Core capabilities are: Key features are: ZhangZhou J*, He Can*, Sun Jianhao, Zhao Jianming, Lyu Yang, Wang Shengxin, Zhao Wenyu, Li Anzhou, Ji Xiaohui. Geochemistry π: Automated machine learning pyth…