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1. coleygroup/shepherd coleygroup/shepherd Public

   Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

   Python 91 11

2. SQUID SQUID Public

   Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

   Python 69 7

3. ChIRo ChIRo Public

   Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

   Python 56 11

4. conformer_ensemble_quality conformer_ensemble_quality Public

   Code and data supporting the preprint: "The impact of conformer quality on learned representations of molecular conformer ensembles"

   Jupyter Notebook 1