Message Passing Neural Networks for Molecule Property Prediction
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A curated list of Python packages related to chemistry
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
Universal cheminformatics toolkit, utilities and database search tools
OPEM (Open Source PEM Fuel Cell Simulation Tool)
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
Molecule Validation and Standardization