On Wed, Sep 30, 2015 at 2:31 AM, Soren Wacker <[email protected]> wrote:
> > is there a function to check molecule structures, whether it actually is a > possible structure. E.g. because of wrong assignment of aromaticity. > The general molecule sanitization that is done by default when constructing a molecule from SMILES, mol block, etc. takes care of many checks. If you have a molecule that is built differently (i.e. from a chemical reaction, transformation, or just building it "by hand"), then a call to SanitizeMol will do the checks. > And if not, to reassign aromaticity. > I'm not sure what you mean here. Best, -greg
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