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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
