On Wed, 18 Dec 2019 22:54:04 -0500 "topgunhaides ." <sunzhi....@gmail.com> wrote:
> For large and flexiable molecules, will need a lot more than 10K (like > 100K) to try to cover the entire conformational space. In such case useExpTorsionAnglePrefs=True, useBasicKnowledge=True can make your conformational set less diverse. I suggest you to check your space with and without the options. Best, Rafał _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
