Hi Christos,
On Friday, July 26, 2013, Christos Kannas wrote:
>
> One of the descriptors used is Aromatic Proportion, that is the proportion
> of heavy atoms of the molecule that are in aromatic ring.
>
> So in order to find the aromatic heavy atoms I use
> GetSubstructMatches(...) with query SMARTS '[a]'. Is that the correct way
> to find all the aromatic atoms of a molecule? If not what is the correct
> SMARTS to use?
>
That's the correct SMARTS. There may already be a function that calculates
the number of aromatic atoms (I am on my phone and can't check); take a
look in rdkit.Chem.rdMolDescriptors. If nothing is there already and you
are working from python, using the smarts matcher as you propose is
probably the best way.
@Greg: When I complete this, can we look into adding it as a new
> descriptor, clogSw (like clogP), within the RDKit distribution?
>
>
I can't think of an argument against it; I would be happy to take a look at
a pull request once you have it ready to go.
-greg
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