DOI10.5281/zenodo.3434579Zenodo3434579MaRDI QIDQ6705533FDOQ6705533
Dataset published at Zenodo repository.
Publication date: 17 September 2019
Copyright license: Creative Commons Attribution 4.0 International
This is a local CSV file of YMDB 2.0 (http://www.ymdb.ca/) for MetFrag (https://msbi.ipb-halle.de/MetFrag/). Data was extracted to CSV from the SDF, with column headers for compulsory fields adjusted to fit the MetFrag format. One entry with no SMILES was filled in using the InChI in OpenBabel; entries with no monoisotopic mass or formula were filled in using functions in RChemMass (https://github.com/schymane/RChemMass/), finally one generic formula (row 746) was replaced with the formula from the InChI. This file is for users wanting to integrate the latest YMDB into MetFrag CL workflows (offline), this file will be integrated into MetFrag online; please use the file in the dropdown menu rather than uploading this one.
This page was built for dataset: YMDB2.0 MetFrag Local CSV
