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View All on GitHub Bioinformatics • Molecular Dynamics Simulation
add CLI script `basicrta` about 1 year ago
AI Summary: The task is to create a single command-line interface (CLI) script, `basicrta`, that acts as a wrapper for existing Python modules within the `basicrta` package. This CLI should provide subcommands for each stage of the ligand binding kinetics analysis workflow (contacts, combine, gibbs, cluster, kinetics), replacing the current method of running each module individually from the command line. The CLI should also include a help function (`basicrta --help`).
Complexity:
3/5
enhancement help wanted
Becksteinlab/basicrta Becksteinlab/basicrta Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.
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Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.
Python
#bayesian-inference#lipids#md#mdanalysis#moleculardynamics#python