alterlab-rowan
FeaturedDrives the Rowan cloud quantum-chemistry platform via its Python API for computational chemistry — pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2), with cloud compute and no local setup. Use when running DFT or semiempirical methods, neural network potentials (AIMNet2), molecular property or protein-ligand binding predictions, or automated computational chemistry pipelines. Part of the AlterLab Academic Skills suite.
Install
Quality Score: 91/100
Skill Content
Details
- Author
- AlterLab-IEU
- Repository
- AlterLab-IEU/AlterLab-Academic-Skills
- Created
- 6 months ago
- Last Updated
- 3 days ago
- Language
- Python
- License
- MIT
Integrates with
Bundled in these plugins
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