Re: [Rdkit-discuss] Problem getting valence
Open-Source Cheminformatics and Machine Learning
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From: Greg L. <gre...@gm...> - 2018-07-27 17:19:26
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On Thu, Jul 26, 2018 at 1:18 PM Lewis Martin <lew...@gm...> wrote: > Thankyou Paolo and Chris! These hydrogens were added while editing the > molecule beforehand but I assumed sanitizing would remove them. > Nope. Sanitizing doesn't do anything to modify the valence of atoms in the molecule. The idea is that sanitization should catch obvious chemistry mistakes, so that you can fix them. So if the input specifies that there is an H on an atom, the sanitization step will not change that. -greg |