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How to get the new IdentificationData'structure into pyOpenMS
Main challenge for cython/autowrap: templated iterator types.
Best way forward is probably to turn typedefs into classes so autowrap c…
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`PTModel -out OUT `produces files `OUT_additional_parameters` and `OUT_samples` which are also required for PTPredict, but can not be specified on the command line.
For RTModel and RTpredict for t…
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I ran [softwipe](https://github.com/adrianzap/softwipe) (https://www.nature.com/articles/s41598-021-89495-8) on the most recent version of OpenMS (#6733), so we can use the score in the publication :)…
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**Describe the problem you encountered**
![image](https://user-images.githubusercontent.com/5803621/221518157-ce729251-9da1-4100-b517-380cdf58e048.png)
should be something like [2M+H]^{2+}
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https://trac.macports.org/ticket/37862
We should upgrade. Probably related to failing SVM related tests on some of our builds.
Was looking for allocation errors in our Wrapper for hours, until I fou…
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Hi,
I have tried `ghcr.io/openms/openms-executables` version 3.0.0 and latest. It runs fine on my Macbook, however on the computing cluster I see this error
```
INFO: Converting SIF file to …
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Groups of indistinguishable/ambiguous proteins can be captured in mzIdentML in "ProteinAmbiguityGroup" elements. Internally in OpenMS, they can be stored in `ProteinIdentification::indistinguishable_p…
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Hi Simion,
I am currently trying to use searchGUI results for spectral library generation. This seems to be somewhat of a problem and based on your previous post you where able to solve this one! C…
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similar to here but in the basic SiriusAdapter: https://github.com/OpenMS/OpenMS/blob/ddfbb579815265a7273ac99e59605db66555c662/src/utils/AssayGeneratorMetabo.cpp#L467
We can:
- annotate in the ori…
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https://github.com/OpenMS/autowrap/blame/35eb3ab6154b7c87337f886dec318a980cd4b431/autowrap/PXDParser.py#L119
This breaks a lot of places where we have comments ending in colons that have no syntactic…