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Visualize results of foyer atomtyping

Open ahy3nz opened this issue 6 years ago • 2 comments

Describe the behavior you would like added to Foyer Similar to how we can visualize the mbuild bond graph, visualize the mbuild compound hierarchy, or even use nglwidgets to interact with a compound can we visualize the results of foyer atomtyping?

Describe the solution you'd like Create something like a figure/plot or jupyterwidget that shows your particles, their atomtypes, indicies, atomnames, elements? At the very least, show the particles and the atomtypes

Describe alternatives you've considered I'm leaning toward a jupyterwidget because a "static" matplotlib plot might be less helpful than being able to highlight/select molecules?

Additional context @umesh-timalsina you did the work for both methods of visualization, interested to hear what you think/suggest

ahy3nz avatar Oct 30 '19 21:10 ahy3nz

I would certainly lean towards js based visualization(For the sake of interactivity). If visualization has not to rely on any external molecular visualization library NGL or Py3DMol i.e. write our own generic visualization based on our data structures, then that's an interesting pursuit. If we want matplotlib style visualization, I have been toying around with plotly, which seems a little fancy for lack of a better word.

umesh-timalsina avatar Oct 30 '19 21:10 umesh-timalsina

For inspiration: https://smartsview.zbh.uni-hamburg.de

mattwthompson avatar Oct 30 '19 21:10 mattwthompson

Now handled in GMSO

daico007 avatar Mar 07 '24 15:03 daico007