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1. RXNMapper_v2 RXNMapper_v2 Public

   Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT model.

   Python 14 2

2. atommap_eval atommap_eval Public

   evaluate chemical equivalence of atom-mapped reactions against ground truth.

   Python 5 1

3. synrxnforge synrxnforge Public

   Generate synthetic chemical reactions from a retrosynthetic SMARTS template and a stock of molecules.

   Python

4. synrxnval synrxnval Public

   Validate synthetic chemical reactions by exploiting chemical knowledge of seq2seq Transformer models

   Python 1

5. USPTO_balance USPTO_balance Public

   Framework to create chemical reactions of a given template, validated by retrosynthesis models.

   Jupyter Notebook