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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 69 5

2. OpenPharmaco OpenPharmaco Public

   Open-source protein-based pharmacophore modeling software

   Python 23

3. RxnFlow RxnFlow Public

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

   Python 13

4. BBAR BBAR Public

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

   Jupyter Notebook 30 5

5. DeepDL DeepDL Public archive

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

   Python 19 6

6. molvoxel molvoxel Public

   Easy-to-Use Molecular Voxelization Tool

   Python 7 1