Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.
In the recent years, the improvement of software and hardware performance has made biomolecular simulations a mature tool for the study of biological processes. Simulation length and the size and complexity of the analyzed systems make simulations both complementary and compatible with other bioinformatics disciplines. However, the characteristics of the software packages used for simulation have prevented the adoption of the technologies accepted in other bioinformatics fields like automated deployment systems, workflow orchestration, or the use of software containers. We present here a comprehensive exercise to bring biomolecular simulations to the "bioinformatics way of working". The exercise has led to the development of the BioExcel Building Blocks (BioBB) library. BioBB's are built as Python wrappers to provide an interoperable architecture. BioBB's have been integrated in a chain of usual software management tools to generate data ontologies, documentation, installation packages, software containers and ways of integration with workflow managers, that make them usable in most computational environments.
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.
In the recent years, the improvement of software and hardware performance has made biomolecular simulations a mature tool for the study of biological processes. Simulation length and the size and complexity of the analyzed systems make simulations both complementary and compatible with other bioinformatics disciplines. However, the characteristics of the software packages used for simulation have prevented the adoption of the technologies accepted in other bioinformatics fields like automated deployment systems, workflow orchestration, or the use of software containers. We present here a comprehensive exercise to bring biomolecular simulations to the "bioinformatics way of working". The exercise has led to the development of the BioExcel Building Blocks (BioBB) library. BioBB's are built as Python wrappers to provide an interoperable architecture. BioBB's have been integrated in a chain of usual software management tools to generate data ontologies, documentation, installation packages, software containers and ways of integration with workflow managers, that make them usable in most computational environments.
BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.
Andrio, Pau (Autor:in) / Hospital Gasch, Adam (Autor:in) / Conejero, Javier (Autor:in) / Jordá, Luis (Autor:in) / Del Pino, Marc (Autor:in) / Codo, Laia (Autor:in) / Soiland-Reyes, Stian (Autor:in) / Goble, Carole (Autor:in) / Lezzi, Daniele (Autor:in) / Badia, Rosa M. (Autor:in)
10.09.2019
31506435
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch
DDC:
690
Building energy performance simulation as part of interoperable software environments
| British Library Conference Proceedings | 2004
Building energy performance simulation as part of interoperable software environments
| Online Contents | 2004
Building energy performance simulation as part of interoperable software environments
| British Library Online Contents | 2004
Toolchains for interoperable BIM workflows in a web-based integration platform
| BASE | 2022