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The following features need to be pushed into the new GNPS release:
1. Adding the option to select the instrument the data was run on for FP prediction accuracy
2. Adding the option to use `euclidea…
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Working with one molecule - https://proteomics2.ucsd.edu/ProteoSAFe/result.jsp?task=880196ae2378407ab95f9c5ba5a86397&view=summary_view
Working-ish with mgf from mzmine2 - https://proteomics2.ucsd.edu…
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Have an option to output Sirius CSI:FingerID MGF files for the create_msp tool
Tomnl updated
5 years ago
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De novo identification of metabolites has matured to the point that user would greatly benefit from methods that go beyond accurate mass search.
CSI:FingerID (Compound Structure Identification: Finge…
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Hi,
I observed a strange bug in the way CDK (and many other toolkits like RDkit or OpenBabel) parse molecules containing the substructure R-N-C=O. In many cases, the substructure is changed to R-N=C-…