Cargando…
Computing stoichiometric molecular composition from crystal structures
Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical...
Autores principales: | Gražulis, Saulius, Merkys, Andrius, Vaitkus, Antanas, Okulič-Kazarinas, Mykolas |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4453171/ https://www.ncbi.nlm.nih.gov/pubmed/26089747 http://dx.doi.org/10.1107/S1600576714025904 |
Ejemplares similares
-
COD::CIF::Parser: an error-correcting CIF parser for the Perl language
por: Merkys, Andrius, et al.
Publicado: (2016) -
Validation of the Crystallography Open Database using the Crystallographic Information Framework
por: Vaitkus, Antanas, et al.
Publicado: (2021) -
Validation and extraction of molecular-geometry information from small-molecule databases
por: Long, Fei, et al.
Publicado: (2017) -
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database
por: Quirós, Miguel, et al.
Publicado: (2018) -
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
por: Merkys, Andrius, et al.
Publicado: (2023)