Hi Rohit,
Could you attach a complete example? I took the script from the email you
refer to, only edited the line that says mol = Chem.MolFromSmiles('CCCCCC')
to make it say mol = Chem.MolFromSmiles('CC'), and when I run it I get nine
torsions:
(2, 0, 1, 5)
(2, 0, 1, 6)
(2, 0, 1, 7)
(3, 0, 1, 5)
(3, 0, 1, 6)
(3, 0, 1, 7)
(4, 0, 1, 5)
(4, 0, 1, 6)
(4, 0, 1, 7)
Ivan
On Wed, Oct 19, 2022 at 3:36 AM Rohit Modee <rohit.mo...@research.iiit.ac.in>
wrote:
> Hi,
>
> I am using enumeratetorsion angle function from this post
> https://sourceforge.net/p/rdkit/mailman/message/34554615/
> Re: [Rdkit-discuss] detect dihedral angles in a conformation
> <https://sourceforge.net/p/rdkit/mailman/message/34554615/>
> Re: [Rdkit-discuss] detect dihedral angles in a conformation Open-Source
> Cheminformatics and Machine Learning
> sourceforge.net
>
>
> The problem is if we provide Ethane or propane, it misses a few dihedrals.
>
> below for ethane, it misses atoms 6 and 5. No dihedrals for them.
>
>
> Similarly, for propane, it misses atom 11 and 12 dihedrals.
>
> What I expect it to have is say 11-3-2-1 and 12-3-2-1.
>
>
> Is there a way to get those missing dihedrals.
>
> Regards,
> Rohit Modee
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
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