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 >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss