We will once again apply to be a part of Google Summer of Code 2022.
Last year, Marc added both ribbon / cartoon rendering and the layer system.
I’ve posted a few ideas to the Open Chemistry wiki:
- Python scripting (i.e., both a terminal and running scripts, e.g., rendering a movie from rotating a molecule)
- Integration with RDKit (e.g., for coordinate generation using ETKDG, optimizing with UFF / MMFF94, etc.)
- Fast, efficient molecular surfaces / orbitals
- Interactive molecular dynamics - improving on the “auto-optimize” in Avogadro v1, it would be great to apply a temperature and watch a system evolve … even if you pull/push on an atom or molecule
- Generating “systems” like packed membranes, MOF or COF frameworks, etc.
Other ideas or suggestions?
This is a great list, @ghutchis! I can add some ideas:
- Fragments to insert, and it will be good if we can point to the exact atom where to put them
- Rendering styles as in VMD
- Labels for atoms/amino acid residues
- Generation of high-resolution images. Also, vector images would be highly appreciated, since I never saw an application that can generate them correctly.
- Geometry optimization and MD with periodic boundaries. Building them from scratch is a huge pain!
- Surfaces! Not only orbitals, but ESP with coloring, .cube data…
- Vibrations and IR spectra
- Non-covalent interactions, from quantum chemistry output or based on protein-ligand complex
Sadly, many functions in v.1.90 are not working properly for me, so it would be great to fix them, too.
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Can you describe this a bit more?
A few other comments:
- Fragments to insert, and it will be good if we can point to the exact atom where to put them
This is coming. I have a new fragment builder tool. You’d be able to point to one atom (or more, e.g. bidentate ligands)
- Labels for atoms/amino acid residues
This was part of last year’s GSoC. There’s even a new label tool to add custom labels to atoms.
- Generation of high-resolution images. Also, vector images would be highly appreciated, since I never saw an application that can generate them correctly.
Marc added a simple SVG export, but we can definitely build on that.
- Surfaces! Not only orbitals, but ESP with coloring, .cube data…
Cube data should already work, but yes, the project for surfaces would include mapping properties, ESP, etc.
- Vibrations and IR spectra
You can animate vibrations now, but plotting spectra is important. Actually, I should go add that to the project list.