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1. PharmacoNet PharmacoNet Public

   Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

   Python 83 10

2. OpenPharmaco OpenPharmaco Public

   Open-source protein-based pharmacophore modeling software

   Python 33 2

3. RxnFlow RxnFlow Public

   Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)

   Python 29 5

4. tsa87/cgflow tsa87/cgflow Public

   [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design

   Jupyter Notebook 10 1

5. BBAR BBAR Public

   Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

   Jupyter Notebook 34 5

6. DeepDL DeepDL Public archive

   Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)

   Python 24 6