Workflows
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Macromolecular Coarse-Grained Flexibility (FlexServ) tutorial using BioExcel Building Blocks (biobb)
This tutorial aims to illustrate the process of generating protein conformational ensembles from 3D structures and analysing its molecular flexibility, step by step, using the BioExcel Building Blocks library (biobb).
Copyright & Licensing
This software has been developed in the MMB group at the BSC & IRB ...
Protein Conformational Transitions calculations tutorial using BioExcel Building Blocks (biobb) and GOdMD
This tutorial aims to illustrate the process of computing a conformational transition between two known structural conformations of a protein, step by step, using the BioExcel Building Blocks library (biobb).
Copyright & Licensing
This software has been developed in the MMB group at the BSC & IRB ...
Protein Conformational Transitions calculations tutorial using BioExcel Building Blocks (biobb) and GOdMD
This tutorial aims to illustrate the process of computing a conformational transition between two known structural conformations of a protein, step by step, using the BioExcel Building Blocks library (biobb).
Copyright & Licensing
This software has been developed in the MMB group at the BSC & IRB ...
Protein Conformational Transitions calculations tutorial using BioExcel Building Blocks (biobb) and GOdMD
This tutorial aims to illustrate the process of computing a conformational transition between two known structural conformations of a protein, step by step, using the BioExcel Building Blocks library (biobb).
Copyright & Licensing
This software has been developed in the MMB group at the BSC & IRB ...
This repository hosts Metabolome Annotation Workflow (MAW). The workflow takes MS2 .mzML format data files as an input in R. It performs spectral database dereplication using R Package Spectra and compound database dereplication using SIRIUS OR MetFrag . Final candidate selection is done in Python using RDKit and PubChemPy.
Type: Common Workflow Language
Creators: Mahnoor Zulfiqar, Michael R. Crusoe, Luiz Gadelha, Christoph Steinbeck, Maria Sorokina, Kristian Peters
Submitter: Mahnoor Zulfiqar
ARA (Automated Record Analysis) : An automatic pipeline for exploration of SRA datasets with sequences as a query
Requirements
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Docker
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Please checkout the Docker installation guide.
or
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Mamba package manager
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Please checkout the mamba or micromamba official installation guide.
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We prefer
mamba
overconda
since it is faster and uses ...
Simulations and figures supporting the manuscript "Timing of spring events changes under modelled future climate scenarios in a mesotrophic lake"
Type: Unrecognized workflow type
Creators: Jorrit Mesman, Inmaculada Jiménez-Navarro, Ana Ayala, Javier Senent-Aparicio, Dennis Trolle, Don Pierson
Submitter: Jorrit Mesman
Sample workflow template that combines simulations with data analytics. It is not a real workflow, but it mimics this type of workflows. It illustrates how COMPSs invokes binaries. It can be extended to invoke MPI applications.
BackTrackBB is a program for detection and space-time location of seismic sources based on multi-scale, frequency-selective statistical coherence of the wave field recorded by dense large-scale seismic networks and local antennas. The method is designed to enhance coherence of the signal statistical features across the array of sensors and consists of three steps. They are signal processing, space-time imaging and detection and location.
Source with inputs and outputs included (too big for ...
prepareChIPs
This is a simple snakemake
workflow template for preparing single-end ChIP-Seq data.
The steps implemented are:
- Download raw fastq files from SRA
- Trim and Filter raw fastq files using
AdapterRemoval
- Align to the supplied genome using
bowtie2
- Deduplicate Alignments using
Picard MarkDuplicates
- Call Macs2 Peaks using
macs2
A pdf of the rulegraph is available here
Full details for each step are given below. Any additional ...