Workflows
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This is the workflow for thesis: A FAIR Data Pipeline for Ecosystem Research, with Machine Learning and Marine Acoustic Data (Jiamian He)
A workflow for performing alignment and phylogeny using protein sequences from the CrusTome database. See crustybase.org/crustome for more information.
Type: Nextflow
Creators: No author provided, Hadrien Gourlé, Daniel Straub, Sabrina Krakau
Submitter: WorkflowHub Bot
This workflow is composed with the XCMS tool R package (Smith, C.A. 2006) able to extract and the metaMS R package (Wehrens, R 2014) for the field of untargeted metabolomics.
Calculate extended gamma-ray source halo using crbeam simulation
This workflows contains a pipeline in Scipion that performs the following steps:
1.1) Import small molecules: introduces a set of small molecular structures in the pipeline as prospective ligands
1.2) Import atomic structure: introduces a protein atomic structure in the pipeline as receptor.
2.1) Ligand preparation: uses RDKit to prepare the small molecules optimizing their 3D structure.
2.2) Receptor preparation: uses bioPython to prepare the receptor structure, removing waters, adding hydrogens ...
This workflow performs the most basic Virtual Drug Screening Pipeline to import a set of small molecules and dock them to an imported protein structure.