Research Object Crate for NMR pipe

CWL workflow for NMR spectra Peak Picking The workflow takes as input a series of 2D 1H 15N HSQC NMR spectra and uses nmrpipe tools to convert the spectra in nmrpipe format and performs an automatic peak picking. This test uses a protein MDM2 with different ligands and peptide and generates a peak list with 1H and 15N chemical shift values for each spectrum. The difference among these peak lists can be used to characterize the ligand binding site on the protein.

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Apache-2.0

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