Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations
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| Natura: | Recurso digital |
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Zenodo
2025
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| author | Ries, Benjamin Alibay, Irfan Swenson, David W.H. Baumann, Hannah M. Henry, Michael M. Eastwood, James R. B. Gowers, Richard J. |
| author_facet | Ries, Benjamin Alibay, Irfan Swenson, David W.H. Baumann, Hannah M. Henry, Michael M. Eastwood, James R. B. Gowers, Richard J. |
| contents | <h2>What's Changed</h2> <ul> <li>Remove outdated pip install instructions by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/85</li> <li>Add check_packaging to ci by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/87</li> <li>Add bond break filter by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/89</li> <li>Optional bond breaking by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/92</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/OpenFreeEnergy/kartograf/compare/v1.1.0...v1.2.0</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15346766 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations Ries, Benjamin Alibay, Irfan Swenson, David W.H. Baumann, Hannah M. Henry, Michael M. Eastwood, James R. B. Gowers, Richard J. <h2>What's Changed</h2> <ul> <li>Remove outdated pip install instructions by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/85</li> <li>Add check_packaging to ci by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/87</li> <li>Add bond break filter by @jthorton in https://github.com/OpenFreeEnergy/kartograf/pull/89</li> <li>Optional bond breaking by @IAlibay in https://github.com/OpenFreeEnergy/kartograf/pull/92</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/OpenFreeEnergy/kartograf/compare/v1.1.0...v1.2.0</p> |
| title | Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations |
| url | https://doi.org/10.5281/zenodo.15346766 |