Torsten Giess

icon indicating a website link https://orcid.org/0000-0002-8512-8606

icon company University of Stuttgart icon location Stuttgart icon location Digitalization in chemistry: FAIR data and software for a better science

Results 4 comments of Torsten Giess

Add NMR data model, integration with EnzymeML, and peak assignment features

Thank you for looking over it! Here, a few comments: > **Dependencies**: `utils.py` imports sympy as well as pyenzyme, yet none of them are declared in `requirements.txt`. We should discuss...

Add NMR data model, integration with EnzymeML, and peak assignment features

I think I have addressed all points mentioned so far, so you may continue with the detailed code review now! > On another note. I also have a conda build...

Add NMR data model, integration with EnzymeML, and peak assignment features

I have addressed a few more issues we discussed in pull requests #14 and #15 and merged them with this pull request: - With #14, handling of multiple EnzymeML measurements...

Add NMR data model, integration with EnzymeML, and peak assignment features

@jmrohwer: In https://github.com/NMRPy/nmrpy/pull/18, I have added handling of t0 values in `MeasurementData` of EnzymeML documents to the library. Initial values can now be set using `FidArray.add_t0_to_enzymeml()`. Both an option for...