Compute average of average for core domain instances

Workflow: Compute average of average for core domain instances

Fetched 2024-05-19 10:40:54 GMT

Verified with cwltool version 3.1.20230201224320

Compute average structure for all averaged structures corresponding to core UniProt domain instances. First computes average per UniProt domain instance and then average all averaged structures.

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Inputs/Outputs

This workflow is Open Source and may be reused according to the terms of: https://gitlab.inria.fr/capsid.public_codes/CroMaSt.git

Note that the tools invoked by the workflow may have separate licenses.

Inputs

ID	Type	Title	Doc
pdb_dir	Directory	The directory with (or to store) PDB files
core_list	File [JSON]	Core domain StIs

Steps

ID	Runs	Label	Doc
copy_avg_dom	move_files.cwl (CommandLineTool)	Moves passed files to given directory	The tool copy all the files from their original location to the directory provided by user.
avg_unp_domains	f0670e1bea1564b79cae658894b2dde2 (Workflow)
per_unp_dom_instance	crossmapped_per_unp_dom.cwl (CommandLineTool)	Divides a dictionary of structures per family into multiple according to domain instance	The tool takes a dictionary and divides all the structures according to their UniProt id and domain position.
avg_averaged_structures	align_compute_avg.cwl (CommandLineTool)	Compute and write average structure for given set of structures	The tool chops the PDB files into domains according to given residue numebring and average structure from all chopped structures. The input file is a json file where key is family id with and value is list of domain structures with residue numbering.

Outputs

ID	Type	Label	Doc
averaged_structs	File [PDB]	Core average structure