Discussion: Is a utility for showing a pore of a molecule/framework a useful utility in chemiscope

[andrewtarzia]

I would propose two functions:
show_pore/show_spherical_pore: takes a single coordinate/shape/size to show the classic "yellow bead" pore representation in mofs (shape defined by pore size from the user)

show_pores: takes a list of points/colours/sizes and makes spherical shapes to map a more complex pore shape, like in: https://andrewtarzia.github.io/posts/2021/11/poremapper-post/ (and many other softwares do this)

If this is of interest, I propose modifications to the utilities and an example showing this. The example would be much like the stk bonds -> shape utility to be honest.

[ceriottm]

This could just be a utility to add a isosurface as a shape. seems reasonable and one could think of having several of these, eg.g also to show tetrahedra in silicates. I would do this python side, simply taking a list of structures and making a shape that can be added to creat_input or show.

[andrewtarzia]

I should add that I would be keen to contribute this if of interest.

[Luthaf]

Yes, this should be done Python side, in a similar vein to the first iteration of custom bonds.