Upgrading the Wiener index
- Autores
- Castro, Eduardo Alberto; Gutman, Ivan; Marino, Damián José Gabriel; Peruzzo, Pablo José
- Año de publicación
- 2002
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-depleted molecular graph. This seemingly very simple topological index could be "upgraded" (a) by using as the distance the sum of the bond lengths along the shortest path, or (b) by using the Euclidean distance between the respective pairs of atoms. Each of these "upgraded" Wiener indices could be computed either (α) for the hydrogen-depleted or (β) for the hydrogen-filled molecular graph. We provide examples showing that none of the modifications (aα), (aβ), (bα), (bβ) yields better results than the ordinary Wiener index, and that there is a very good linear correlation between W and its "upgraded" variants.
Centro de Química Inorgánica (CEQUINOR) - Materia
-
Ciencias Exactas
Química
chemical bond
3D-structure descriptors
correlation analysis
chemical graph theory
QSAR
geometry
QSPR
mathematical model
topological index
Wiener index - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/3.0/
- Repositorio
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- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/29042
Ver los metadatos del registro completo
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Upgrading the Wiener indexCastro, Eduardo AlbertoGutman, IvanMarino, Damián José GabrielPeruzzo, Pablo JoséCiencias ExactasQuímicachemical bond3D-structure descriptorscorrelation analysischemical graph theoryQSARgeometryQSPRmathematical modeltopological indexWiener indexThe Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-depleted molecular graph. This seemingly very simple topological index could be "upgraded" (a) by using as the distance the sum of the bond lengths along the shortest path, or (b) by using the Euclidean distance between the respective pairs of atoms. Each of these "upgraded" Wiener indices could be computed either (α) for the hydrogen-depleted or (β) for the hydrogen-filled molecular graph. We provide examples showing that none of the modifications (aα), (aβ), (bα), (bβ) yields better results than the ordinary Wiener index, and that there is a very good linear correlation between W and its "upgraded" variants.Centro de Química Inorgánica (CEQUINOR)2002info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf647-651http://sedici.unlp.edu.ar/handle/10915/29042enginfo:eu-repo/semantics/altIdentifier/url/http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51390210647C&AspxAutoDetectCookieSupport=1info:eu-repo/semantics/altIdentifier/issn/0352-5139info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/3.0/Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T10:49:41Zoai:sedici.unlp.edu.ar:10915/29042Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 10:49:41.383SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Upgrading the Wiener index |
| title |
Upgrading the Wiener index |
| spellingShingle |
Upgrading the Wiener index Castro, Eduardo Alberto Ciencias Exactas Química chemical bond 3D-structure descriptors correlation analysis chemical graph theory QSAR geometry QSPR mathematical model topological index Wiener index |
| title_short |
Upgrading the Wiener index |
| title_full |
Upgrading the Wiener index |
| title_fullStr |
Upgrading the Wiener index |
| title_full_unstemmed |
Upgrading the Wiener index |
| title_sort |
Upgrading the Wiener index |
| dc.creator.none.fl_str_mv |
Castro, Eduardo Alberto Gutman, Ivan Marino, Damián José Gabriel Peruzzo, Pablo José |
| author |
Castro, Eduardo Alberto |
| author_facet |
Castro, Eduardo Alberto Gutman, Ivan Marino, Damián José Gabriel Peruzzo, Pablo José |
| author_role |
author |
| author2 |
Gutman, Ivan Marino, Damián José Gabriel Peruzzo, Pablo José |
| author2_role |
author author author |
| dc.subject.none.fl_str_mv |
Ciencias Exactas Química chemical bond 3D-structure descriptors correlation analysis chemical graph theory QSAR geometry QSPR mathematical model topological index Wiener index |
| topic |
Ciencias Exactas Química chemical bond 3D-structure descriptors correlation analysis chemical graph theory QSAR geometry QSPR mathematical model topological index Wiener index |
| dc.description.none.fl_txt_mv |
The Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-depleted molecular graph. This seemingly very simple topological index could be "upgraded" (a) by using as the distance the sum of the bond lengths along the shortest path, or (b) by using the Euclidean distance between the respective pairs of atoms. Each of these "upgraded" Wiener indices could be computed either (α) for the hydrogen-depleted or (β) for the hydrogen-filled molecular graph. We provide examples showing that none of the modifications (aα), (aβ), (bα), (bβ) yields better results than the ordinary Wiener index, and that there is a very good linear correlation between W and its "upgraded" variants. Centro de Química Inorgánica (CEQUINOR) |
| description |
The Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-depleted molecular graph. This seemingly very simple topological index could be "upgraded" (a) by using as the distance the sum of the bond lengths along the shortest path, or (b) by using the Euclidean distance between the respective pairs of atoms. Each of these "upgraded" Wiener indices could be computed either (α) for the hydrogen-depleted or (β) for the hydrogen-filled molecular graph. We provide examples showing that none of the modifications (aα), (aβ), (bα), (bβ) yields better results than the ordinary Wiener index, and that there is a very good linear correlation between W and its "upgraded" variants. |
| publishDate |
2002 |
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2002 |
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eng |
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