choderalab/torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
IPython notebook to accompany dispensing errors manuscript
Public repository record indexed from GitHub. Explore verified star velocity metrics, source code repositories, and curated developer tool directories across the GitHubRepo ecosystem.
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Strategies for sampling over chemical space
Public repository.
Tools for Bayesian forcefield development