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Importing "chemical entity" from CHEBI resulted in importing many irrelevant classes Those classes additionally result in heterogeneity of the class molecular entity as some of its children are strucu…
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### Description of the new feature / enhancement
The type of files that Peek can preview is very limited. For example, for the scientific research community it would be very useful if Peek could als…
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When supplying an NMR descriptor file rather than raw NMR data, the importing of the proton shifts doesn't work properly- one of the arrays used is just filled with the first shift value. Error is ret…
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Part of JCAMP DX data is the value for the used pulse programm. As this will be a required field in the schema, we should be able to parse the various pulse programs von different vendors to be able t…
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Just to start the discussion....
Taking a look at the Gaussian NMR page, I see there are options for different gauge origins and methods. Do we parse all of them, similar to how we handle atomic char…
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Hi there!
Would it be possible to know which method was used to determine the strcuture? Maybe it's already provided in the `resolution` attribute as some special value?
Best,
Eric
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All of the examples that are embedded notebooks either don't properly render or fail during doc building.
This is currently live on the most up to date build of the docs.
Examples:
https://ww…
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A great feature would be to print out NMR data prediction with J-couplings with/from the generated output with keyword "NMROUT(C, H, F...) etc". EPS would be mandatory to simulate the solvent (with ke…
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Compiling under g++ produces lots of warnings.
Examples of warnings:
```
/space3/pub-repos/lib3mf/Source/Common/MeshImport/NMR_MeshImporter_STL.cpp:196:44: warning: unused variable ‘pFace’ [-Wu…
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Hi,
We are trying to use RP-125 for a low field NMR spectroscopy. It seems your sofware is perfect for us. So we need bit help. Can we use it for that board? How to install this software and…