gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
This project helps medicinal chemists and computational chemists efficiently generate various 3D shapes (conformers) for small drug-like molecules. You provide a list of molecule names (SMILES strings), and it outputs a set of high-quality, physically relevant 3D structures for each molecule. It is designed for researchers who need to explore different molecular geometries for drug discovery, virtual screening, or property prediction.
281 stars. No commits in the last 6 months.
Use this if you need to generate accurate and diverse 3D conformers for small organic molecules, outperforming traditional commercial software.
Not ideal if you are working with very large molecules, polymers, or inorganic compounds, as this tool is optimized for small, drug-like molecules.
Stars
281
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46
Language
Python
License
MIT
Category
Last pushed
Feb 10, 2024
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