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I did exactly this once: trained a simple language model (Karpathy's Char-RNN iirc) on a txt file with SMILES strings.

After validating the output, it was easy to plot a (2D) skeletal formula. I never got around 3D renders, but I guess a SMILES -> 2D -> 3D pipeline with some molecular mechanics structure energy minimization for the 3D part is cheap to do.

I found the output surprisingly diverse. Model was very good in adding branched lipid tails that kept rambling on forever, though...




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