Does anyone have a PP protocol which will perform a conformational analysis on a set of 2D molecules read in from an SD file and search for the possible existence of at least one intramolecular hydrogen bond? It would also be a advantage to be able to save that particular 3D conformation for the ligand.
Thanks.
Jim Metz
Abbott Laboratories
James.Metz@Abbott.com
Thanks.
Jim Metz
Abbott Laboratories
James.Metz@Abbott.com
