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At some point we should try to support the grammar constructs listed in [comparisons of list properties](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/optimade.rst#comparisons-of-list-p…
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I am seeking assistance in using ISiCLE on a local server without relying on Cascade and obtaining NMR chemical shifts directly. My goal is to provide molecular structures to ISiCLE and retrieve the c…
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FYI, I add the following words (_export PATH="/Users/TMQ/Desktop/QTMproject/SPARTA/SPARTA+:${PATH}"_) to my .bash_profile and source it, but still the
> "md.chemical_shifts_spartaplus(t,rename_HN=…
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Hello guys,
Do anybody knows a direct/clever way to simulate spectral traces from chemical shifts (and multiplicity) tabels in Python?
Thanks
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I've just been going through the NMR analysis module and noticed the comment about the sign inconsistency across the two papers referenced. I'm not sure there _is_ a sign inconsistency between the pap…
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Hello Zilong, thank you for your excellent work and sharing of data. I would like to ask you about how to use train.csv. I don't understand what its different rows represent. Which rows are the measur…
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Hi Prof. Anan,
It showed "list index out of range" when I run the evanmr2.py .
also show "Explicit valence for atom # 23 N, 4, is greater than permitted"
Would you like to help me to find somet…
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These are currently defined in MathML 4 and ignored in MathML Core.
Script shifts are currently described via complex TeX / OpenType rules in MathML Core, allowing font designers to provide proper …
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I tend to make the difference between a multiplet, one kind of protons for which the multiplicity is too complex to be determined and a 'massif', a range in which we have couple of different protons.
…