Guillaume Fraux

There seems to be an error in the CMake settings for InChi. Is there some way to disable building InChI tests ?

I am all in favor of adding more file formats! > The biggest issue I see is storing oribital calculations as these are typically vectors of doubles. Properties cannot be...

It looks like most file containing this tag only contain the "identity" transformation, e.g. 4HHB https://github.com/chemfiles/tests-data/blob/0b46e742dedf5cdf6feb3b7376745330b544e26d/cif/4hhb.cif#L6616-L6631 Here is a possible example of file containing this tag with more than one...

Storing symmetry operation separately would be an interesting solution, but will require more work. I would rather fix this by duplicating atoms for now, and introduce an API to work...

I don't think anyone is working on this yet, so if you are interested feel free to have a go at it!

That's what I was alluding to with: > But both languages support arbitrary indexing schemes, and we could change the way we create them to use 0-based indexing. My concern...

Ok, I did not understand it this way =) The issue with this is that most C++ functions directly take indexes (for example `chemfiles.Atom(frame, 3) => chfl_atom_from_frame(frame, 3) => Frame[3]...

That was the way I initially wanted to add support for 1-based indexing. But as you pointed out in https://github.com/chemfiles/Chemfiles.jl/issues/43, changing the selections is also required to have a full...

Thank you for opening the issue! The `resid 3-17` syntax would clash with `resid == 3 - 17` which is interpreted as `resid == -14` `resid 3 to 17` is...

`resid 3:17 ` could work too, or something like `resid in 3:17`. This would compose nicely with math operations (`x + y^2 in cos(z):(3 + sin(z))`). I'll have to think...