Jan 30, 2024, 7:29 AM

Hello Dmitriy,

having the atom types shown during the development of a force field it's very handy, especially when you want to check if e.g. the molecular SMARTS pattern one's applying to match a certain atom are working properly. I guess in the future this kind of work might be taken over by AI (e.g. https://github.com/choderalab/espaloma ), but for the time being it would be a very valuable feature, together with showing the charge and LJ parameters from a .top file, or analogous formats.

Regarding other information that would be useful to show, if you ever plan to support reading molecular structures from the output from ab-initio packages such as GAUSSIAN, ORCA, etc., an invaluable feature would be the possibility to show the values of charge and spin population in the labels, together with color mapping. This is a feature I've seen implemented only in ChemCraft so far.

Thank you for the interest in the feedback :)

Mattia