4 projects
rxn-smarts-embeddings
Self-supervised transformer embeddings for reaction SMARTS, pretrained via span-masked language modeling on RetroRules v3.0
deepmol
DeepMol: a python-based machine and deep learning framework for drug discovery
reactea
ReactEA: Combining Evolutionary Algorithms with Reaction Rules Towards Focused Molecular Design
biocatalyzer
BioCatalyzer: a rule-based tool to predict compound metabolism