josejimenezluna/delfta
Δ-QML for medicinal chemistry
This tool helps medicinal chemists and computational chemists quickly estimate quantum-mechanical properties of drug-like molecules. You provide a 3D molecular structure (like an SDF or XYZ file), and it predicts properties such as formation and orbital energies, dipoles, Mulliken partial charges, and Wiberg bond orders, using advanced machine learning. It's designed for researchers needing fast, accurate approximations of DFT reference values.
108 stars. No commits in the last 6 months.
Use this if you need to rapidly predict quantum-mechanical properties for drug-like molecules to accelerate your medicinal chemistry research without performing computationally expensive DFT calculations.
Not ideal if you require highly precise, high-fidelity quantum calculations where small errors are critical, or if your molecules are not drug-like.
Stars
108
Forks
18
Language
Python
License
AGPL-3.0
Category
Last pushed
May 05, 2025
Commits (30d)
0
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