Dear Angelica Here are a couple of codes that may be of interest. They don’t do exactly what you want, but maybe they can give you some ideas.
https://github.com/jensengroup/get_conformations https://github.com/jensengroup/TS_conf_search Best regards, Jan On 3 Apr 2019, at 00.58, Angelica Parente <apare...@alumni.stanford.edu<mailto:apare...@alumni.stanford.edu>> wrote: 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<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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