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Hi,
I'm using the rCDK package and I'm getting the isotope pattern for a given molecular formula, but they have no labels as to what combination of isotopes each line belongs to.
Is there a way to g…
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Hi, is it possible to somehow pass the customized Unimod database to PepQuery for modification search? For example, Unimod file contains various isotopic labels which are not relevant for my experimen…
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Hello and thank you for this package.
I am trying to use this for isotope annotation in an unlabeled LC-HRMS metabolomics dataset (natural isotope patterns). However, some aspects of this are not …
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Currently it looks like only the first adjudication is populated in the eventTableData in adjudications (@kalynstricklin can show an example of this). The data in eventTableData Adjudications should h…
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Dear Developers，
Following your example data and process, an error happened: "first argument has length > 1" when I run the code：
"eaf
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I have a multilingual shop where all 3 languages are using exactly the same modules and even the products published in these languages are the same. It works for two languages withouth any problem but…
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**Describe the bug**
Along the same lines as https://github.com/rdkit/rdkit/issues/7162 – errors in selecting the representative isotope when calculating atomic weight/exact mass.
Unexpected atomi…
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Hi, awesome package! I've been using it for a while and just now tried to use it to identify MSMS fragment formulas, which means I don't need the isotope data. However, when I set `maxisotopes=0`, it …