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. [cid:33854ad4-adfe-47b3-92e6-1c3849d46e04] 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. [cid:8514f059-57cc-42e3-992d-40707ee6bbd6] Is there a way to get those missing dihedrals. Regards, Rohit Modee
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