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1. aizynthfinder aizynthfinder Public

   A tool for retrosynthetic planning

   Python 667 143

2. REINVENT4 REINVENT4 Public

   AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

   Python 483 128

3. maize maize Public

   A graph-based workflow manager for computational chemistry pipelines

   Python 52 3

4. QSARtuna QSARtuna Public

   QSARtuna: QSAR model building with the optuna framework

   Jupyter Notebook 124 18