Hi Geoff,
You should bear in mind that the dative bond syntax is an RDKIt extension
to SMILES so is not guaranteed to be parsed correctly by other
cheminformatics toolkits.
Dave
On Sun, 14 Aug 2022 at 00:42, Geoffrey Hutchison <geoff.hutchi...@gmail.com>
wrote:
> mol = Chem.MolFromSmiles("C12=CC=CC=[N]1->[*]<-[N]3=C2C=CC=C3")
>
>
> Hmm. I forgot the SMILES syntax of dative bonds. That's a nice idea.
>
> I actually decided to use the noFreeType=True option, add a highlight as
> the "metal" and remove the * from the depiction.
>
> The initial set is at:
> https://github.com/OpenChemistry/fragments/tree/main/ligands
>
> Thanks!
> -Geoff
>
>
>
>
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--
David Cosgrove
Freelance computational chemistry and chemoinformatics developer
http://cozchemix.co.uk
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