Hello Alexis,
I had a look at the python and the C++ code for drawing of molecules.
Neither supports your requirement. It would be useful to implement it. I
can have a look at it in more detail and see if I could implement a quick
fix, e.g. Drawing a custom label based on an atom property.
Best
Peter
On Thu, Feb 16, 2017 at 7:51 AM Alexis Parenty <
alexis.parenty.h...@gmail.com> wrote:
> Hi everyone,
>
>
> Is it possible to draw a structure from a SMARTS that contain generic
> label?
>
>
> The following is a valid SMARTS for a structure with an undefined
> heteroatom [N,O,P,S] and an undefined halogen [F,Cl,Br,I]:
>
>
> [#7,#8,#15,#16]=C(CC1=CC([#9,#17,#35,#53])=CC=C1)[#7,#8,#15,#16]
>
>
> [image: Inline images 1]
>
>
> For some reason the rdkit function Draw.MolToImage(mol) only peaks the
> first atom from the list of heteroatoms or from the list of halogens and
> returns:
>
>
> [image: Inline images 2]
>
>
>
> I would be even happier if I could get a structure image with “X” for
> halogen and “Q” for heteroatoms:
>
>
> [image: Inline images 3]
>
>
> Thanks,
>
>
> Alexis
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
