Re: [Rdkit-discuss] SA_scores and QED scores questions?

Have you compared the output of debugMol from your from-smiles ROMol (from test2) versus the ROMol objects you get from the larger program? That can help to explain the differences, though not alway.

[Rdkit-discuss] SA_scores and QED scores questions?

Hello, I created two CPP scoring functions based on your QED and SA_score python code. I tried implementing it as close as possible to get matching scores. Just to see if the code works. I have succeeded, which is exciting! I converted the SMILES strings of various molecules into ROMol objects,