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sirius-ms / sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
GNU Affero General Public License v3.0
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Export of Tanimoto similarity to structure_candidates.tsv #95

Open JethroHemmann opened 1 year ago

JethroHemmann commented 1 year ago

Hi,

I was wondering if there is a way to access the Tanimoto similarity score (xx%), which is shown below the structures in SIRIUS, after exporting the project/summaries?

In the structure_candidates.tsv I could not find the information.

mfleisch commented 1 year ago

The tanimoto similarity is currently not part of the summary tables but it is part of the fingerprint results in the project directory (project-space). You can find them under <PROJECT>/<COMPOUND_DIR>/fingerid/<FOMRULA_CANDIDATE.tsv>. The fingerid file is just a zip Archive that can be unpacked to access the files inside.

JethroHemmann commented 1 year ago

Thanks, that´s good to know!