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**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
`Molecule.from_smiles("[13C]").to_sm…
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Hi!
I'm not sure this is a bug, but I don't seem to find a lot of the g-factor data/nuclear magnetic dipole moments for various isotopes. For e.g. for 51V, a nuclear magnetic dipole moment of +5.1…
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# Problem
Currently both individual elements as well as Isotopes are modelled using `Element` which is a hacky conceptually, this implies that "an isotope is the same as an element":
```
>>> E…
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Reported by Dzmitry Mukha:
> When I used getMass(getMolecule("C89H176O16P2")) in the Rdisop, I have got drastically wrong
> monoisotopic mass with >1 Da difference. The result is also significant…
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Maybe you could think about making the relation between scattering and diffraction in the ontology more clear. To my understanding, you can (1) treat them as synonyms or (2) define diffraction as scat…
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Could use Masonry / Isotope in later iterations, but the primary goal is to display image grids without a gutter between the items.
I already started experimenting on Person and Project overviews b…
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1. In LINKSET_EXACT_WIKIPATHWAYS20170929.ttl are URIs like an actual pattern from wikipathways? If so then need to add it to BridgeDb.
2. LINKSET_CLOSE_PARENT_CHILD_ISOTOPE_INSENSITIVE_PARENT_WIK…
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Thanks for adding exciting new features to SIRIUS 6! :-)
When testing the new version with mzML files, I noticed that the LC-MS chromatogram is not working anymore and I just get empty plots.
Is …
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Informed metabolomics and NOM search space
Due to the metabolome's highly complex and still largely undiscovered molecular composition, de novo
analysis strategies, often used in proteomics and genomi…
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We should extend https://pyopenms.readthedocs.io/en/latest/chromatographic_analysis.html
to also cover the simple cases of e.g., given a precursor and extraction window size - how to get the chromato…