Add sasa option to the atom selection language

[ajasja]

It would be really cool if one could select residues by SASA.

One could then easily select surface hydrophobics (sasa>30 and hydrophobic)

or just the core of the protein in chain A (sasa<30 and chain A)

Also the atom selection language could be coupled to deep learning models as showcased by Simon Duerr's excellent protein MPNN demo: https://twitter.com/simonduerr/status/1544634136714944512

Things to consider:

• SASA has a few parameters. Perhaps the user could call molecule.calculate_SASA(radius, points, etc...)
• Should the selection be per atom or per residue? For design per residue is more useful. there could be a sasa_atom that would be per atom

[stefdoerr]

Hi Ajasja, in atom selection language we are trying to replicate VMD so currently we are not planning on implementing additional options. In the future we might consider if we want to extend the atomselect language.

You can however calculate SASA with the MetricSasa class. You can also choose if you want per atom or per residue.

[ajasja]

Sounds good and thanks for pointing out the MetricSasa class.