Re: [Rdkit-discuss] Enumerate Torsion angles

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('CC') 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,

[Rdkit-discuss] Call for documentation writers

Dear all, I had the chance to go to RDKIT UGM last week, and amongst various discussions, I stepped up to provide and/or organize some documentation. During the hackhathon I had the opportunity to set up a raw list of wishes, nothing spectacular, but

[Rdkit-discuss] Enumerate Torsion angles

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 Re: [Rdkit-discuss] detect dihedral angles in a