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Molecular Geometry Prediction using a Deep Generative Graph Neural Network
A molecule’s geometry, also known as conformation, is one of a molecule’s most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional conformation generation methods minimize hand-designed molecular force...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6938476/ https://www.ncbi.nlm.nih.gov/pubmed/31892716 http://dx.doi.org/10.1038/s41598-019-56773-5 |