rxn

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

📐 Cross-Platform Viewport Units (vw, vh, vmin, vmax, percentage) + useUnits hook for React Native, React Native Web and Expo.

Chemistry-related Python utilities used in the RXN universe

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

General Python utilities commonly used in the RXN universe

Rxn (Reaction) - A fast, simple, and powerful API framework for PHP

Open-source RXN models page

Training of OpenNMT-based RXN models

Metrics for RXN models

The official codebase for the reproducible experiments of the paper "Enhancing deep chemical reaction prediction with advanced chirality and fragment representation"

OpenNMT-related utilities

MOLecular RENderer: Turn plain-text chemistry into pictures, right inside your notes. Write a SMILES string (or a molfile, SDF, or reaction) in a code block and Molren draws the 2D structure inline