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Currently, the molecular formula column is being overloaded to write SMILES, if it exists. Instead, create a new separate column for SMILES, and keep only molecular formulas in the molecular formula …
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### Basic information
* My operating system: Windows 10
* My MZmine version: MZmine 3
### What happened
Dear MZmine developers,
This is Kai, I'm now using MZmine 3 to analyze the raw data…
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**Submitting author:** @florian-huber (Florian Huber)
**Repository:** https://github.com/matchms/matchms
**Version:** 0.4.0
**Editor:** @arfon
**Reviewer:** @bittremieux, @kaibioinfo
**Archive:**…
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In recent refactors (#688), we had to temporarily disable some of the CI functionality. This issue tracks the re-enabling of the API to evaluate generalized operators in a spin-unresolved frozen ONV b…
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Maven reporting zero values for C12 parent isomer of L-Valine. Spectra view looks OK, though. Manual integration did not fix problem.
Raw data to reproduce bug in Metabolomics Core -> GitHub Issue…
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(Requires contact with Client)
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**Is your feature request related to a problem? Please describe.**
I was using the `boilerturbogenerator` unit, and I realized it was pulling Hc of chemicals to calculate the amount of steam/electric…
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### Description of the issue:
* During manual curation of reaction balancing using MetaNetX database, 11 metabolites were found to have incorrect molecular formulas.
#### Current feature/value/o…
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Hi all,
Can you please give feedback on the metabolites page --http://datanator.info/metabconcs/Adenosine%20triphosphate/Escherichia%20coli
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From Giorgio: "Just noticed this during my call with Nate: for DG GC to DG AAC, number of contacts is 2.33 according to the table, but 2.42 according to the tool using the ‘chosen’ parameters (1.09, 6…