Hi, I’d like to generate a set of conformers with restraints on some of the substructures. I’d like to keep one segment of the molecule frozen, allowing the rest of the molecule to be mobile. Within the part of the molecule that is mobile, I’d like to restrict the torsion angles for one of the substructures.
How can I go about doing this? I’d also like to make sure I’m getting exhaustive sampling, and I’m not sure how long this would take or how many conformers I’d need to generate considering this is a fairly large molecule. Thanks, Angelica _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
