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alchemlyb

alchemlyb is an open-source Python software package for the analysis of alchemical free energy calculations. Its functionality contains individual composable building blocks for all aspects of a full typical free energy analysis workflow, starting with the extraction of raw data from the output of diverse molecular simulation packages, moving on to data preprocessing tasks such as decorrelation of time series, using various estimators to derive free energy estimates from simulation samples, and finally providing quality analysis tools for data convergence checking and visualization. alchemlyb also contains high-level end-to-end workflows that combine multiple building blocks into a user-friendly analysis pipeline from the initial data input stage to the final results.

Ecosystem
conda-forge.org
Latest Release
1.0.0
almost 4 years ago
Versions
3
Downloads
77,312 total
Dependent Repos
1
Links
Registry conda-forge.org
Source Repository
JSON API View JSON
CodeMeta codemeta.json
Package Details
PURL pkg:conda/alchemlyb?repository_url=https://conda-forge.org
spec
License BSD-3-Clause
First Release over 4 years ago
Last Synced 3 months ago
Repository
Stars 247 on GitHub
Forks 59 on GitHub
Commits 300
Committers 21
Avg per Author 14.286
DDS 0.72