rtes, 11 de abril de 2023 11:25
Para: Santiago Fraga
Cc: rdkit-discuss@lists.sourceforge.net
Asunto: Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
Sorry for not reading your question properly. I am personally not aware of a
way to export molfiles in this way in rdkit, but I might just be un
: Wim Dehaen
Enviado: lunes, 10 de abril de 2023 18:07
Para: Santiago Fraga
Cc: rdkit-discuss@lists.sourceforge.net
Asunto: Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
rdkit outputs a molfile with correct isotope labels for me using just:
mol=Chem.MolFromSmiles("[3H]c1
_
De: Wim Dehaen
Enviado: lunes, 10 de abril de 2023 18:07
Para: Santiago Fraga
Cc: rdkit-discuss@lists.sourceforge.net
Asunto: Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile
rdkit outputs a molfile with correct isotope labels for me using just:
mol
gt; [image:
> MestreBlog] <http://mestrelab.com/blog/>
>
>
>
> --------------
> *De:* Wim Dehaen
> *Enviado:* lunes, 10 de abril de 2023 18:07
> *Para:* Santiago Fraga
> *Cc:* rdkit-discuss@lists.sourceforge.net <
> rdkit-discuss@lists.sourceforge.
rdkit outputs a molfile with correct isotope labels for me using just:
mol=Chem.MolFromSmiles("[3H]c1c1[2H]")
Chem.MolToMolFile(mol,"test.mol")
or labelling the atoms post hoc:
mol=Chem.MolFromSmiles("c1c1")
mol=Chem.AddHs(mol)
mol.GetAtomWithIdx(6).SetIsotope(3)
Good afternoon!
I am a relatively new user of RDKit, and mainly the C++ API.
I am trying to save in a molfile the labels D and T for the hydrogen
isotopes.
Like in the following molfile:
MJ230401
8 8 0 0 0 0 0 0 0 0999 V2000
-0.35720.41250. C 0
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