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1. RL_agents_for_retrosynthesis RL_agents_for_retrosynthesis Public

   Multi-agent reinforcement learning for the synthesis of complex chemicals with synthetic organic chemistry, monofunctional enzymes, and multifunctional polyketide synthases.

   Jupyter Notebook

2. ContrastiveGNNs ContrastiveGNNs Public

   Contrastive learning with molecular graph attention networks to distinguish between polyketide and non-ployketide structures.

   Jupyter Notebook

3. DORA_XGB_build DORA_XGB_build Public

   Code for training, optimizing, and testing DORA_XGB reaction feasibility models through synthetic generation of negative data.

   Jupyter Notebook

4. RxnTools RxnTools Public

   Custom package for extraction of stereochemical SMARTS reaction templates from reported enzymatic reactions.

   Jupyter Notebook

5. RetroTideV2 RetroTideV2 Public

   Forked from JBEI/RetroTide

   PKS Retrobiosynthesis Tool

   Jupyter Notebook