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Claim

gufe

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 24 Apr 2025Publisher:Zenodo
Authors: Gowers, Richard J.; Alibay, Irfan; Dotson, David L.; Swenson, David W.H.; Henry, Michael M.; Ries, Benjamin; Mitchell, Joshua A.; +8 Authors
Code repository: https://github.com/OpenFreeEnergy/gufe/tree/v1.6.0

doi: 10.5281/zenodo.8296913 , 10.5281/zenodo.16378515 , 10.5281/zenodo.15319301 , 10.5281/zenodo.19685533 , 10.5281/zenodo.17402138 , 10.5281/zenodo.17253992 , 10.5281/zenodo.17254099 , 10.5281/zenodo.19238180 , 10.5281/zenodo.17237572 , 10.5281/zenodo.15319296 , 10.5281/zenodo.15685603 , 10.5281/zenodo.17537141 , 10.5281/zenodo.15276872 , 10.5281/zenodo.18566966 , 10.5281/zenodo.18925700 , 10.5281/zenodo.15319230

Abstract

Changelog for humans This release introduces support for compressed PDB and PDBx/mmCIF loading, see the full changelog for details: https://gufe.openfree.energy/en/latest/CHANGELOG.html#v1-10-0 All PRs included in this release: What's Changed Update .readthedocs.yaml by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/772 add ruff formatting to docstrings by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/773 Run pyupgrade --py311-plus since python 3.11 is the min by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/771 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/OpenFreeEnergy/gufe/pull/778 Parse zipped pdbs by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/777 Add news entry for PR 777 by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/784 Rename Ashley Mitchell in CITATION.cff by @Yoshanuikabundi in https://github.com/OpenFreeEnergy/gufe/pull/785 removed unused docs deps from env yaml by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/787 bump micromamba github action version by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/779 release prep for v1.10.0 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/786 Full Changelog: https://github.com/OpenFreeEnergy/gufe/compare/v1.9.0...v1.10.0

If you use this software, please cite it as below.

  • BIP!
    Impact byBIP!
    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).
    		 1
    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.
    		 Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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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!
1
Average
Average
Average