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Z-matrix template-based substitution approach for enumeration of 3D molecular structures
The exhaustive enumeration of 3D chemical structures based on Z-matrix templates has recently been used in the quantum chemical investigation of constitutional isomers, diastereomers and rotamers. This simple yet powerful initial structure generation approach can apply beyond the investigation of co...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8374508/ https://www.ncbi.nlm.nih.gov/pubmed/34430311 http://dx.doi.org/10.1016/j.mex.2021.101416 |