Here is a proof of concept of a "small molecule chemistry centric gui", running in a web-browser
Some basic calculations are done which can be easiliy expanded upon. A practical, non standard one concerns process safety, the so called "oxygene balance". See for example https://en.wikipedia.org/wiki/Oxygen_balance for more info.
It's build in Pyton and uses the Plotly Dash components.
For installation, see the environment folder.
Files:
python single_page_example.py
A simple input form (one one single page) to enter a smiles which calculates some values that you can easily extend with additional numbers.
python multi_page_example.py
A concept for a dashboard where you could have multiple pages for different purposes, accessible via a menu. This example also contains a structural editor version of the above example.
Dash is a somewhat straightforward way to make a GUI, especially in context of data-(analysis). The callbacks though aren't always that straightforward imho to use. And although html is used, dash uses it's own wrapper which can make things a bit confusing. Then again, it could just be me.
A number of tutorials helped me, among them I want to thank and highlight:
- ArjanCodes dash tutorial, including the Youtube videos
- Algorithms, including the Youtube videos
### Updates * Minor refactoring in code 0.0.1 -> 0.0.2