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Progressive alignment of crystals: reproducible and efficient assessment of crystal structure similarity
During in silico crystal structure prediction of organic molecules, millions of candidate structures are often generated. These candidates must be compared to remove duplicates prior to further analysis (e.g. optimization with electronic structure methods) and ultimately compared with structures det...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721330/ https://www.ncbi.nlm.nih.gov/pubmed/36570662 http://dx.doi.org/10.1107/S1600576722009670 |