Hi Changge,
Is there any particular reason that you're calling updatePropertyCache on
the molecule? That's not an operation that's normally necessary.
Best,
-greg
On Mon, Jul 10, 2017 at 8:37 PM, Chicago Ji <chicago...@gmail.com> wrote:
> Dear all,
>
> I met a problem with Aromatic N atoms.
>
> Here is the code:
> ----------------------------
>
> sa='[#8]=!@[#6]-@1-@[#7]-@[#6]-@[#6]-@[#7]-@1-!@[#6]-!@[#6]-!@[#7]-@1-@
> [#6]-@[#6]-@[#6](-@[#6]-@[#6]-@1)-!@[#6]:1:[#6]:[
> #7](:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:1:2)-!@[Cl])-!@[#6]:1:
> [#6]:[#6]:[#6]:[#6]:[#6]:1'
>
> mc = Chem.MolFromSmarts(sa,False)
>
> mc.UpdatePropertyCache()
>
> ------------------------------
>
> The error info says " Explicit valence for atom # 16 N, 4, is greater
> than permitted"
>
> I also tried sanifix3.AdjustAromaticNs, but that doesn't work.
>
> Is there an easy way to solve this problem?
>
> Many thanks.
>
>
> Best Regards,
> Changge
>
>
>
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