Thank you for your answer.
I will try the new version.
Regards
Santiago
De: David Cosgrove
Enviado: jueves, 4 de mayo de 2023 11:29
Para: Santiago Fraga
Cc: Wim Dehaen ; RDKit Discuss
Asunto: Re: [Rdkit-discuss] Molfile from smiles
As part of the work
; MestreBlog] <http://mestrelab.com/blog/>
>
>
>
> --
> *De:* Wim Dehaen
> *Enviado:* martes, 2 de mayo de 2023 21:37
> *Para:* Santiago Fraga
> *Cc:* Ling Chan ; RDKit Discuss <
> rdkit-discuss@lists.sourceforge.net>
> *Asunto:
21:37
Para: Santiago Fraga
Cc: Ling Chan ; RDKit Discuss
Asunto: Re: [Rdkit-discuss] Molfile from smiles
Hi all,
unfortunately I can't offer a "fix" but I can offer these minor comments:
-it seems like the SMILES has some parsing error. You can make uses of RDKits
extension for dative
elab Linkedin] <https://www.linkedin.com/company/mestrelab-research>
> [image: Canal de YouTube Mestrelab]
> <https://www.youtube.com/channel/UCf3MVnd3XZflv0acvTv14ww> [image:
> MestreBlog] <http://mestrelab.com/blog/>
>
>
>
> ------
> *De:* Ling Ch
e 2023 4:15
Para: Santiago Fraga
Cc: RDKit Discuss
Asunto: Re: [Rdkit-discuss] Molfile from smiles
Hello Santiago,
In case you are still looking for an answer, somewhere in my notes I wrote the
following.
to get a better depiction of complicated topology, do this before renderin
Hello Santiago,
In case you are still looking for an answer, somewhere in my notes I wrote
the following.
to get a better depiction of complicated topology, do this before rendering.
from rdkit.Chem import rdDepictor
rdDepictor.SetPreferCoordGen(True)
Sometimes it helps. Good luck.
Ling
Good morning
I am trying to generate a molfile from smiles, using the RDKit C++
implementation.
But in some cases the result molfile is like the one in the attached
image.
My code is something like this:
string molecule =
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