Retrosynthesis

RetroXpert is a two-stage retrosynthesis research implementation that predicts product bond disconnections, then generates reactants from synthons using an OpenNMT-based model.

Retrosynthesis

LocalRetro is a research implementation for retrosynthesis prediction using local reaction templates, with workflows for template extraction, model training, testing and decoding predicted reactants.

Retrosynthesis

AiZynthFinder is a Python retrosynthetic planning toolkit that uses neural-network-guided search to propose routes from target molecules to precursors in a configured stock.

Retrosynthesis