Analysis of octane isomer properties via topological descriptors of line graphs
Abstract Currently, graph-based molecular structure descriptors are frequently used in QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship) modeling of the properties of chemical compounds. Octane isomers have an important role in the testing of...
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| Principais autores: | , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Portfolio
2024-11-01
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| coleção: | Scientific Reports |
| Acesso em linha: | https://doi.org/10.1038/s41598-024-75454-6 |
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