Dear RDKit Users, For your information (and to make a bit of advertisement): We have recently developed and published an extension of the ETKDG conformer generator to improve sampling of small and large rings, which is available in the 2020.03 release of the RDKit.
Shuzhe Wang, Jagna Witek, Greg Landrum, Sereina Riniker, J. Chem. Inf. Model., 60, 2044 (2020) "Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences” https://pubs.acs.org/doi/10.1021/acs.jcim.0c00025 If you want to try it out, Shuzhe has added a section in the RDKit cookbook to showcase the new functionalities: https://github.com/rdkit/rdkit/blob/master/Docs/Book/Cookbook.rst#conformer-generation-with-etkdg We hope that you find it useful and we’re happy for any feedback! Best regards, Sereina - - - Prof. Dr. Sereina Riniker ETH Zürich Laboratory of Physical Chemistry HCI G225 Vladimir-Prelog-Weg 2 8093 Zürich +41 44 633 42 39 srini...@ethz.ch www.riniker.ethz.ch _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
