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gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
https://gnina.github.io/libmolgrid/
Apache License 2.0
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How can I visualize my voxel grid #118

Closed drorhunvural closed 9 months ago

drorhunvural commented 11 months ago

After generating the voxel grid, I wish to visualize it as shown in the following examples. How can I create a grid visualization based on protein features or as a main whole grid?

Screenshot 2023-12-30 181809 [1]

Screenshot 2023-12-30 182334 [2]

[3] Screenshot 2024-01-02 140629

dkoes commented 11 months ago

You can output grids as dx files which is a standard grid format that can be visualized with pymol, vmd, 3dmol, etc.

https://gnina.github.io/libmolgrid/python/index.html?highlight=write_dx_grids#molgrid.write_dx_grids