monaaaaaa/MS2-SMILES-AlignNet

ONNX conversions of the existing RxnScribe, MolScribe and English EasyOCR checkpoints. This is a community conversion, not a newly trained model or an upstream release. Use the matching RxnScribe feature branch and its RxnScribeONNX interface. PyTorch is needed for export, not inference.

The commands below use the glyph package. Install it from the code repository:

💻 Github | 📄 Report | 🚀 Demo

💻 GitHub | 📘 E-SMILES 2.0 Spec | 📄 Report | 🚀 Demo

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.