Closed rish-16 closed 1 year ago
Hi, thanks for supporting Auto3D!
There is no maximum SMILES length requirement in Auto3D. There are some general aspects to think about when considering Auto3D for your SMILES:
The short answer is that you could try Auto3D on any SMILES. In cases where you think the prediction is not reasonable, feel free to verify 1 or 2 examples with the B97-3c method.
Awesome, thanks for the info!
Hey, thanks for the library! I was hoping to find out if there’s a maximum SMILES string length that’s accepted by the model. Or any observed length after which the quality of predictions degrades.
Thank you!