Top 129 chemistry open source projects

A curated list of Cheminformatics libraries and software.

⚗ A package useful for chemistry written in Python

NWChem: Open Source High-Performance Computational Chemistry

Tensorflow + Molecules = TensorMol

Python version of the amazing Reaction Mechanism Generator (RMG).

Ribbon diagrams of proteins in #golang.

The chemistry library you were waiting for

Manipulating VASP files with Python.

Python wrapper for the PubChem PUG REST API.

Official Python client for accessing ChEMBL API.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A Javascript cheminformatics toolkit.

Automatically extract chemical information from scientific documents

Universal cheminformatics libraries, utilities and database search tools

ANI-1 neural net potential with python interface (ASE)

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

An application based on Python and designed as a solution for geology related daily work.

⚛⚗ A desktop App which displays the periodic table

Curated list of known efforts in materials informatics

Notebook-integrated tools for molecular simulation and visualization

DWSIM - Open Source Chemical Process Simulator (5.x series)

Periodic elements data

APBS - software for biomolecular electrostatics and solvation

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Library for reading and writing chemistry files

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

Quantum chemistry program executor and IO standardizer (QCSchema).

Molecule Validation and Standardization

Orthogonal polynomials in all shapes and sizes.

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Monte Carlo and Molecular Dynamics Simulation Package

Brainfarts are caused by the rupturing of the cerebral sphincter.

Open source stochastic quantum chemistry

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

MultiResolution Chemistry

typeset chemical compounds and reactions

A curated list of science- and engineering related repositories on GitHub and in neighboring counties

UCLCHEM - A gas-grain chemical code for Astrochemistry.

an interactive 3D game that teaches Chemistry in a fun way

eXternal OPTimizer

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Message Passing Neural Networks for Molecule Property Prediction

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

A curated list of Python packages related to chemistry

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

The Chemistry Development Kit

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

A C++ library for efficient tensor network calculations

Software to look for interrelationships between constants and find formulas for number sequences

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

This library tackles the construction and efficient execution of computational chemistry workflows

This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2

chemical graph theory library for JavaScript

Olympus: a benchmarking framework for noisy optimization and experiment planning

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word