articleJournal of Chemical Information and ModelingDec 3, 2014GREEN OA

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

MÁM. Álvarez-MorenoCDCoen de GraafNLNúria LópezFMFeliu MaserasJMJosep M. Poblet

Institut Català d'Investigació Química · Universitat Rovira i Virgili · +2 more institutions

PubMed
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Abstract

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,…

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617
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7.72
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100%
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Authors

6

Topics & keywords

Topics
Keywords
  • Upload
  • Computer science
  • HTML5
  • Key (lock)
  • World Wide Web
  • File format
  • Quantum chemical
  • Database
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