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dc.contributor.authorQuirós Olozábal, Miguel 
dc.contributor.authorGražulis, Saulius
dc.contributor.authorGirdzijauskaitė, Saulė
dc.contributor.authorMerkys, Andrius
dc.date.accessioned2019-07-07T19:31:43Z
dc.date.available2019-07-07T19:31:43Z
dc.date.issued2018
dc.identifier.citationQuirós Olozábal, M. [et al.]. Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. Quirós et al. J Cheminform (2018) 10:23. https://doi.org/10.1186/s13321-018-0279-6.es_ES
dc.identifier.issn1758-2946
dc.identifier.urihttp://hdl.handle.net/10481/56323
dc.description.abstractComputer descriptions of chemical molecular connectivity are necessary for searching chemical databases and for predicting chemical properties from molecular structure. In this article, the ongoing work to describe the chemical connectivity of entries contained in the Crystallography Open Database (COD) in SMILES format is reported. This collection of SMILES is publicly available for chemical (substructure) search or for any other purpose on an open-access basis, as is the COD itself. The conventions that have been followed for the representation of compounds that do not fit into the valence bond theory are outlined for the most frequently found cases. The procedure for getting the SMILES out of the CIF files starts with checking whether the atoms in the asymmetric unit are a chemically acceptable image of the compound. When they are not (molecule in a symmetry element, disorder, polymeric species,etc.), the previously published cif_molecule program is used to get such image in many cases. The program package Open Babel is then applied to get SMILES strings from the CIF files (either those directly taken from the COD or those produced by cif_molecule when applicable). The results are then checked and/or fixed by a human editor, in a computer-aided task that at present still consumes a great deal of human time. Even if the procedure still needs to be improved to make it more automatic (and hence faster), it has already yielded more than 160,000 curated chemical structures and the purpose of this article is to announce the existence of this work to the chemical community as well as to spread the use of its results.es_ES
dc.description.sponsorshipThe authors are grateful to the Junta de Andalucía (Research Group FQM-195) for financial support of the publication costs of this article.es_ES
dc.language.isoenges_ES
dc.publisherSpringer Openes_ES
dc.rightsAtribución 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectCrystallography Open Databasees_ES
dc.subjectOpen access to scientific dataes_ES
dc.subjectCrystal structure databasees_ES
dc.subjectMolecular structure es_ES
dc.subjectSMILESes_ES
dc.subjectSubstructure searches_ES
dc.titleUsing SMILES strings for the description of chemical connectivity in the Crystallography Open Databasees_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES


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Atribución 3.0 España
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