Re: [Rdkit-discuss] Conformer generation using ETKDG

Hi Jordan, On Thu, Oct 5, 2017 at 6:48 AM, Jordan McCone wrote: > > I have a .smi file which has a number of smiles strings in it. I would > like to generate a single 3D conformer using ETKDG for every smiles string > in the list, > If you google around, you will find a number of emails, posts,

[Rdkit-discuss] Conformer generation using ETKDG

Hi all, I have a .smi file which has a number of smiles strings in it. I would like to generate a single 3D conformer using ETKDG for every smiles string in the list, and then get the output as a single .mol2 file. I am very new to rdkit and even python, and as much as i'd to do this myself, I ne