Message Passing Neural Networks for Molecule Property Prediction
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A curated list of Python packages related to chemistry
Free interactive 3D science lessons for high school · 铜匠实验室 · https://lab.tongjiang.app
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
⚗ A package useful for chemistry written in Python
The Chemistry Development Kit
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Universal cheminformatics toolkit, utilities and database search tools
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Graph-based molecule modeling toolkit for cheminformatics
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
Molecule Validation and Standardization
Optimising chemical reactions using machine learning
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)