chem-conformer-search
learningmatter-mit
Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.
ChemistryClaude Code
161GitHub
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chem-docking-void
learningmatter-mit
Dock small-molecule guests into a porous host material using the VOID library (Voronoi Clustering), generating multiple 3D conformers with RDKit and ranking generated co…
Materials · ChemistryClaude Code
161GitHub
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