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mdtraj: MDTraj 1.6

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 06 Nov 2015Publisher:Zenodo
Authors: Robert T. McGibbon; Kyle Beauchamp; Matthew Harrigan; Christoph Klein; Jason Swails; Carlos Hernández; Christian Schwantes; +23 Authors
Code repository: https://github.com/mdtraj/mdtraj/tree/1.6.0

doi: 10.5281/zenodo.46077 , 10.5281/zenodo.33420 , 10.5281/zenodo.50809 , 10.5281/zenodo.33433

mdtraj: MDTraj 1.6

Abstract

MDTraj 1.6 contains a good mix of bug fixes and enhancements. Some highlights include: Improved performance for compute_contacts (#995) Improved performance for Topology.select_pairs (#1000) Fast random access to xtc and trr files (#1038) xyz files support the __len__ attribute (#998) segment_id is a new residue attribute (#1002) Expose FormatRegistry as a public api (#1039) Perform a heuristic check for valid unit cells when reading pdb files (#974) pdb file parsing uses the last model CONNECT records for bonds, not the first (#980) No longer force all warnings to be emitted (#1013 #1030) Always respect the force_overwrite argument in save methods (#878) Fix interop with scipy.cluster (#997) formats.hdf5.ensure_mode was removed (#990) Many thanks to our contributors for making this release possible.

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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.
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influence
This indicator 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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impulse
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