Hi All, and sorry if this has been previously answered. Found lots of threads close to this subject but not exactly what I'm looking for.
I often encounter mol-files that have protonated atom species such as NH3+, with all protons explicitly present, but without charge lines. This leads to sanitation error (Explicit valence greater than permitted) unless I update the formal charge of the nitrogen to +1. Is there a way in RDKit to set default formal charges based on the molecular graph, given that it contains the correct amount of protons? Best, Juuso ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
