mesh with surface descriptors?

[johnnytam100]

Hi @a-r-j Happy 2023, I wish you great success with graphein and more!

I am trying to build a protein mesh with surface descriptors (e.g. hydrophobicity).

As an example, like what HTMD from Acellera can do (though it is voxelization but not meshing)

Does graphein have this functionality already?

[a-r-j]

Hi @johnnytam100, happy new year to you too!

At present, no, I don’t see an easy way to do that in Graphein. You could check out masif however. The original surface-based model used MSMS to compute the surface & then map features on to it.

See here: https://github.com/LPDI-EPFL/masif/blob/2a370518e0d0d0b0d6f153f2f10f6630ae91f149/source/triangulation/computeMSMS.py#L13

https://github.com/LPDI-EPFL/masif/blob/2a370518e0d0d0b0d6f153f2f10f6630ae91f149/source/triangulation/computeHydrophobicity.py#L27

If you end up writing a nice solution feel free to make a PR! It’d be a great feature.