search

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
88 stars 23 forks source link

Export of Tanimoto similarity to structure_candidates.tsv #95

Closed JethroHemmann closed 2 months 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!

mfleisch commented 2 months ago

Just update this after SIRIUS 6 release: The tanimoto similarity is accessible via the new API, as part of the structure candidates. See https://v6.docs.sirius-ms.io/quick-start/#API for details.