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Here we present the Common Workflow Language (CWL) project, which produces free and open standards for describing command-line tool based workflows. The CWL standards provide a common but reduced set of abstractions that are both used in practice and implemented in many popular workflow systems.
BioBB REST API extends and complements the BioBB library offering programmatic access to the collection of biomolecular simulation tools included in the BioExcel Building Blocks library. Molecular Dynamics setup, docking, structure modeling, free energy simulations, and flexibility analyses are examples of functionalities included in the endpoints collection. All functionalities are accessible through standard REST API calls, voiding the need for tool installation.
BioExcel Enterprises is a not-for-profit, members organization, built on the [...]
BioExcel’s webinar series continues with a special edition featuring student speakers
A key limiting factor in organising and using information from [...]
There is little specific guidance for writing software intended to slot in as a tool within a workflow; or on converting an existing standalone research-quality software tool into a reusable, composable, well-behaved citizen within a larger workflow. In this paper we present 10 simple rules for how a software tool can be prepared for workflow use
Voltage-gated potassium channels of the Kv7.x family are involved in [...]
The recently released 2022 version of GROMACS comes with some [...]
Szilard talks about the advances and improvements which enable the performance, flexibility and portability of GROMACS.
We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilised in a reproducible manner from multiple workflow languages and execution platforms.
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BioExcel is funded by the European Union Horizon 2020 program under grant agreements 823830, 675728 and by the EuroHPC Joint Undertaking and Sweden, Netherlands, Germany, Spain, Finland and Norway under grant agreement 101093290
