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choderalab/yank: 0.16.0 Full API and Python 3.6

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

choderalab/yank: 0.16.0 Full API and Python 3.6

Abstract

Full feature API for setting up, running, and analyzing experiments Supports new generalized MCMC moves, ThermodynamicStates, and other features from improved OpenMMTools Checkpoint feature added to reduce file size, add portability to data analysis files. Simulations can now alternate between phases to allow analysis even before simulations are done OpenEye features compartmentalized so you don't need every OpenEye feature YANK could use to use any of them Major under the hood speed ups to base code and MPI behavior, includes a full code refactor. Mol2 files can now read in multi-molecule files No longer uses standalone Alchemy module, uses the one built into OpenMMTools Added Python 3.6 support. Retired Python 3.4 support

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selected citations
These citations are derived from selected sources.
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).
BIP!Citations provided by BIP!
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.
BIP!Impulse provided by BIP!
views
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