Managing the computational chemistry big data problem: The ioChem-BD platform

M. Álvarez-Moreno, C. De Graaf, N. López, F. Maseras, J. M. Poblet, C. Bo

Research output: Contribution to journalArticleResearchpeer-review

190 Citations (Scopus)

Abstract

© 2014 American Chemical Society. We present the ioChem-BD platform (www.iochem-bd.org) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output files from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate files used by ioChem-BD. From them and using XSL techniques, we manipulate and transform such chemical data sets to fulfill researchers' needs in the form of HTML5 reports, supporting information, and other research media.
Original languageEnglish
Pages (from-to)95-103
JournalJournal of Chemical Information and Modeling
Volume55
Issue number1
DOIs
Publication statusPublished - 26 Jan 2015

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