Repository Index

Message Passing Neural Networks for Molecule Property Prediction

• machine-learning
• chemistry
• neural-networks
• drug-discovery

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

• deep-learning
• pytorch
• deep-chemistry
• graph-neural-network

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

• deep-learning
• chemistry
• neural-network
• biology

⚗ A package useful for chemistry written in Python

• chemistry
• physical-chemistry
• chemical-kinetics
• chemical-formulas

OPEM (Open Source PEM Fuel Cell Simulation Tool)

• chemistry
• pem
• fuel-cell
• opem

Molecule Validation and Standardization

• rdkit
• python
• chemistry
• cheminformatics