Martini Mapper automates Martini 3 coarse-grained model creation from SMILES strings for over 6,000 molecules and validates them via transfer free energies and SASA against experimental and atomistic references.
https://www.kaggle.com/datasets/matthewmasters/chemical-structure-and-logp, 2025; Kaggle dataset; accessed 2025-09-06
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Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework
Martini Mapper automates Martini 3 coarse-grained model creation from SMILES strings for over 6,000 molecules and validates them via transfer free energies and SASA against experimental and atomistic references.