Wishlist: HSQC simulation based on RDKit adjacency matrix

[mkedwards]

Is your feature request related to a problem? Please describe.
Not a problem, just a gap in the tools universe. When modeling both 13C and 1H chemical shifts using ORCA, I'd like to be able to simulate an HSQC plot similar to what NMRDB produces.

Describe the solution you'd like
A new "HSQC plot" tab in the "NMR Spectrum" panel that shows cross-peaks for C+H pairs that are bonded according to RDKit's idea of an adjacency matrix (relatively easily computed from an XYZ block?). Probably needs element-specific delta_ref in the "shift scaling" tab as well. Here's a reasonable thing to imitate, from NMRDB's interface.

Describe alternatives you've considered
None of the tools out there seem to be able to consume an ORCA output file (or anything I can generate from an ORCA output file with a reasonable degree of effort; generating JCAMP-DX seems like a lot of work) and render an HSQC plot.

Additional context
NMRDB's ability to highlight groups of chemically very similar atoms when you float the mouse pointer over an HSQC cross-peak is pretty cool, but that's out of scope; the plot is the important thing for preparing for a real NMR run.

[ajs99778]

This should be doable. I'd probably use the bonds that are shown in ChimeraX to determine adjacency, so you can edit them in ChimeraX if you wanted to. I'll have to think about whether I want to add this to the existing NMR tool or make a new 2D NMR tool to accommodate the extra buttons for shift scaling, number of bonds, or whatever else.

The NMR tool currently just displays the indices of atoms when you double click a peak. I could probably make it selects the atoms on the structure as well. The double clicking functionality is pretty much copy-pasted from the IR or UV/vis plots, where selecting atoms didn't make sense.