Dear all, I'm evaluating ETKDG method implemented in RDKit using the Platinum Dataset introduced in a benchmark paper https://pubs.acs.org/doi/abs/10.1021/acs.jcim.7b00505/ SMILES generated from the dataset is served as input and a 3D conformer is generated. We evaluate RMSD between generated structure and experimental structure.
Although the author of the benchmark paper reported the mean RMSD to be below 1.0 angstrom, my evaluation code reports around 1.5 angstrom. I can't figure out why such a big difference occurs. My evaluation code is here: https://gist.github.com/n-yoshikawa/0ba04a1b0c718c4cc8d83702f3759afa There is a link to data in this gist. Thanks, Naruki _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
