Dear Jahn I've written som code that might be useful to you. More info here http://proteinsandwavefunctions.blogspot.com/2017/12/tsconfsearch-conformer-search-for.html
Best regards, Jan ________________________________________ From: Jahn Nitschke [[email protected]] Sent: Friday, July 13, 2018 5:19 PM To: [email protected] Subject: [Rdkit-discuss] 3D structure generator Dear community, I work with structural variants of macrocycles and want to generate 3D conformers from SMILES. However, the implemented methods have problems dealing with the macrocycle and generate frequently non-planar or cis-peptide bonds. I know (from MD) that the macrocycle conformation itself is quite stable. Therefore, I wondered if the conformer generators could be used in such a way that the macrocycle atoms are fixed a priori and the sidechain atom coordinates would be generated by the structure generator. What do you think? Best, Jahn ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
