Possibility to display a 3D model and measure distances

cheminfo / nmrium

React component to display and process nuclear magnetic resonance (NMR) spectra.

https://docs.nmrium.org

MIT License

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Possibility to display a 3D model and measure distances #903

Open lpatiny opened 3 years ago

lpatiny commented 3 years ago

We need to find a way to display a 3D model of the molecule in order to measure some distances. This is very practical to check for expected NOE effects

Projects to check:

https://github.com/Autodesk/molecule-3d-for-react but seems that we can not directly load a PDB or molfile ? This project actually implement the 3Dmol.js project
https://github.com/3dmol/3Dmol.js

Seems we should make our own component that wraps 3Dmol.js and allows to load a molfile / pdb with callbacks.

lpatiny commented 2 years ago

Demo and info are available here: https://3dmol.csb.pitt.edu/doc/index.html

We need to be able to highlight atoms with different colors and if possible add lines. This could be used for jCoupling assignment.

lpatiny commented 1 year ago

This is the kind of feature that we would need.

2023-08-02 16 33 58

3Dmol seems like a very nice solution and I asked them how to do:

https://github.com/3dmol/3Dmol.js/issues/707

lpatiny commented 1 year ago

Based on the answer in the issue this seems really feasible and would be amazing functionality. We have the code to create a 3D model and now we could just display distances on the model.