SpecReBoot: models, data, and results

Zenodo (CERN European Organization for Nuclear Research)

Abstract

This record contains the trained models used for the machine learning–based similarity cores employed in SpecReBoot, including Spec2Vec and MS2DeepScore. For additional details on these models, please refer to the original releases: Spec2Vec: https://zenodo.org/records/15857387 MS2DeepScore: https://zenodo.org/records/17826815 The record also includes the annotated .gbk genome sequence file of Diaporthe caliensis used for biosynthetic gene cluster analyses. In addition, we provide the molecular networks generated in this study as .graphml files for the NIH Natural Products Library dataset, enabling direct reuse, inspection, and visualization in network analysis tools such as Cytoscape.

Authors 3

1. Laura Rosina Torres Ortega

   Wageningen University & Research

   Affiliation as printed

   Wageningen University & Research

2. Justin van der Hooft

   Wageningen University & Research

   Affiliation as printed

   Wageningen University & Research

3. Marnix H. Medema Aachen

   Leiden University · Wageningen University & Research

   Affiliation as printed

   Wageningen University & Research

   Leiden University