choderalab/dispensing-errors-manuscript
IPython notebook to accompany dispensing errors manuscript
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Public repository record indexed from GitHub. Explore verified star velocity metrics, source code repositories, and curated developer tool directories across the GitHubRepo ecosystem.
IPython notebook to accompany dispensing errors manuscript
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Strategies for sampling over chemical space
Public repository.