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How to reconstruct the molecule sampled from sample_diffusion.py #24

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Kartinaa opened this issue Oct 12, 2024 · 0 comments
Open

How to reconstruct the molecule sampled from sample_diffusion.py #24

Kartinaa opened this issue Oct 12, 2024 · 0 comments

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@Kartinaa
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Thanks for sharing your wonderful work!

I ran the sample_diffusion.py script as per the README and received a .pt file containing 10 samples as output. I’m wondering how I can convert these into a SMILES file. I’d really appreciate any suggestions you can provide.

Best,
Bo
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@Kartinaa