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Claim

Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 17 Dec 2024Publisher:Zenodo
Authors: Ries, Benjamin; Alibay, Irfan; Swenson, David W.H.; Baumann, Hannah M.; Henry, Michael M.; Eastwood, James R. B.; Gowers, Richard J.;
Code repository: https://github.com/OpenFreeEnergy/kartograf/tree/v1.2.0

doi: 10.5281/zenodo.15346766 , 10.5281/zenodo.14510111 , 10.5281/zenodo.20533755 , 10.5281/zenodo.10125707

Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations

Abstract

What's Changed Remove outdated pip install instructions by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/85 Add check_packaging to ci by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/87 Add bond break filter by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/89 Optional bond breaking by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/92 Full Changelog: https://github.com/OpenFreeEnergy/kartograf/compare/v1.1.0...v1.2.0

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  • BIP!
    Impact byBIP!
    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).
    		 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).
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    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