Molecule3D shapes and isosurfaces

JonKragskow commented 4 years ago

I'm enjoying using the 3D viewer in dash-bio, but I have one question.

Seeming as the 3D viewer is taken from the react wrapper of 3dmol.js, I was wondering why the shapes and isosurface features aren't implemented? It would be really nice to have these available to use in Dash.

Cheers!

jackparmer commented 4 years ago

Can you please link to a shape and isosurface example in 3dmol.js (such as on CodePen or in their docs)?

Just curious, what kind of Dash apps are you building with the Dash 3dMol component? We're trying to understand the common use cases better as we build out these components.

JonKragskow commented 4 years ago

Sure, their homepage has an example of an isosurface and of shapes on top of a molecule.

http://3dmol.csb.pitt.edu/index.html http://3dmol.csb.pitt.edu/index.html

If you view source on that page you can see the js they use to do both, line 19 to line 72

EDIT: Sorry, didnt see your second question! I'm trying to build an online visualiser for others in my field (quantum chemistry) to use. Basically, I want to generate an isosurface given a set of parameters, then overlay an isosurface onto a specific atom of a molecule. Using dash would be great because it stops the need for downloadable applets and programs, something chemistry is sort of littered with...

On 9 Nov 2020, at 22:18, Jack Parmer notifications@github.com wrote:

Can you please link to a shape and isosurface example in 3dmol.js? (Such as on codeine or in their docs)

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HammadTheOne commented 3 years ago

With dash-bio-0.7.0 the Molecule3d component now includes support for isosurfaces and basic shapes.

plotly / dash-bio

Molecule3D shapes and isosurfaces #526