Hi I'm working in a script for processing autodock vina screening output. I got problem with protonated molecules as the molecule attached. Any idea how I can load molecule with a given protonated state. Attached is the RDKit error and the sdf file. Best s, Eduardo
LIG119-outrdkit.rar
Description: application/rar
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
