Message Passing Neural Networks for Molecule Property Prediction
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Updated
May 9, 2024 - Python
Message Passing Neural Networks for Molecule Property Prediction
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Python version of the amazing Reaction Mechanism Generator (RMG).
A curated list of Python packages related to chemistry
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A C++ library for efficient tensor network calculations
NWChem: Open Source High-Performance Computational Chemistry
The Chemistry Development Kit
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Deep learning for molecules and materials book
Automatically extract chemical information from scientific documents
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A curated list of Cheminformatics libraries and software.
Python wrapper for the PubChem PUG REST API.
Universal cheminformatics toolkit, utilities and database search tools
Manipulating VASP files with Python.
Periodic elements data
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