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1. gnina/OMTRA gnina/OMTRA Public

   A Multi-Task Generative model for Structure-Based Drug Design

   Jupyter Notebook 60 8

2. FlowMol FlowMol Public

   Mixed continous/categorical flow-matching model for de novo molecule generation.

   Python 182 22

3. eflynn8/pharmacophore-diffusion eflynn8/pharmacophore-diffusion Public

   PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

   Python 14 2

4. isayevlab/geom-drugs-3dgen-evaluation isayevlab/geom-drugs-3dgen-evaluation Public

   A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.

   Python 12 2

5. keypoint-diffusion keypoint-diffusion Public

   A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

   Python 31 3