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A Script for Automated 3-Dimentional Structure Generation and Conformer Search from 2- Dimentional Chemical Drawing
Building 3-dimensional (3D) molecules is the starting point in molecular modeling. Conformer search and identification of a global energy minimum structure are often performed computationally during spectral analysis of data from NMR, IR, and VCD or during rational drug design through ligand-based,...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Biomedical Informatics
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3867653/ https://www.ncbi.nlm.nih.gov/pubmed/24391363 http://dx.doi.org/10.6026/97320630009988 |