targetdiff icon indicating copy to clipboard operation
targetdiff copied to clipboard
verified publisher icon guanjq

How to reconstruct the molecule sampled from `sample_diffusion.py`

Open Kartinaa opened this issue 1 year ago • 0 comments

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

Kartinaa avatar Oct 12 '24 20:10 Kartinaa