期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 55, 期 1, 页码 95-103出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci500593j
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类别
资金
- AGAUR of Generalitat de Catalunya [2009 SGR 25, 2014 SGR 199, 2014 SGR 409]
- Spanish Ministry of Science and Innovation [CTQ2011-29054-C02-01/BQU, CTQ2011-29054-C02-02/BQU, CTQ2011-27033/BQU, CTQ2012-3382/BQU, CTQ2011-23140]
- MINECO for support through Severo Ochoa Excellence Accreditation [SEV-2013-0319]
- COST Action [CM1203, ECOSTBio CM1305]
- [ERC-2010-258406]
- ICREA Funding Source: Custom
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.
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