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Data sources: ZENODO
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choderalab/yank: 0.23.0 Multi-Analysis

Authors: Andrea Rizzi; John Chodera; Levi Naden; Kyle Beauchamp; Patrick Grinaway; Bas Rustenburg; Steven Albanese; +1 Authors

choderalab/yank: 0.23.0 Multi-Analysis

Abstract

Analysis can now be parallelized through MPI and targeting a YAML file which generated a YANK experiment. Features Added new ExperimentAnalyzer class as API call for auto_analyze like functions. Supports serialized output to Pickle Added new MultiExperimentAnalyzer class to analyze all experiments found in a YAML input file with the ExperimentAnalyzer. Supported by MPI for parallel action Unified all auto_analyze like objects to go through the ExperimentAnalyzer, such as the API and Jupyter Notebook calls Existing API calls should remain unchanged and serve as pass-throughs to the new classes Major changes to the CLI behavior of yank analyze and yank analyze report to support the new features. These should not affect existing code, only support new features. Bug fixes Fixed bug in yank selftest with the OpenEye tests. Also silenced the OpenEye internal tests due to time. Dependency checks are still active Improvements Update API docs

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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