Managing the computational chemistry big data problem: the ioChem-BD platform.
J Chem Inf Model
; 55(1): 95-103, 2015 Jan 26.
Article
en En
| MEDLINE
| ID: mdl-25469626
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, supporting information, and other research media.
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Programas Informáticos
/
Bases de Datos de Compuestos Químicos
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2015
Tipo del documento:
Article
País de afiliación:
España