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kaist-amsg / Composition-Conditioned-Crystal-GAN

Composition-Conditioned Crystal GAN pytorch code
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Data visualisation #2

Closed WikGitHub closed 2 years ago

sgbaird commented 2 years ago

@WikGitHub Shot in the dark here. Did you try the following function: https://github.com/kaist-amsg/Composition-Conditioned-Crystal-GAN/blob/35cf6d0a51a272262d3efbd8f242381390d59c34/Composition_Conditioned_Crystal_GAN/view_atoms_mgmno.py#L63-L76

where you load the .npy file and pass that array as the image argument?

sgbaird commented 2 years ago

@WikGitHub ah, gotcha. I'm totally out of my element there. Did some simple Google searches but not much luck. Are you sure that the .npy files contain information related to protein structure? I figured Composition-Conditioned-Crystal-GAN was just for crystal structure. Maybe there's some way to infer protein structure from a collection of atoms and atom locations.

sgbaird commented 2 years ago

Ok gotcha. You might have better luck looking at ADMM or Rosetta repos and asking there if you get stuck.