Mario Valle Web

Ideas over representation in chemistry

This section starts with a collection of open points about the research about representation methods for chemistry. I’s an open ended activity for now.

Bonds representations

Besides the usual bonds and H-bonds, which other bonds type are useful (or necessary)? I'm speaking about:

  1. Multiple bonds (double, triple)
  2. Other “simple” bonds? Like resonance bonds or fractional order bonds (what are they?)
  3. Aromatic cycles
  4. Salt bridges
  5. Disulphur bridges
  6. Metallocene-like bonds

Other questions: which file format support them? How reliably are they computed?

Simplification methods

How to identify, extract and isolate important structures?

Unusual representations

The paper: Molecular Morphing by Felice Frankel cites a new method of structure representation. See also A new framework for non-photorealistic rendering and a nice movie.