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.
Advertising
I am very new to rdkit and even python, and as much as i'd to do this
myself, I need to have these ligands ready asap for a virtual screening
campaign we are about to start.
Does anyone have a solution to this?
Thanks in advance
Jordan
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