[Rdkit-discuss] Mapping of atom numbering, naming and coordinates for different conformers

Hi everyone,   I am stuck on the following issue: I have two files of different conformers for the same molecule. One is an NMR generated reference PDB, the other one is an sdf with conformers generated in RDKit. I would now like to merge the two files into one PDB preserving the initial atom

Re: [Rdkit-discuss] Mapping of atom numbering, naming and coordinates for different conformers

will probably be succesfull (try it both ways, mol1 > mol2 and mol2 > mol1).   Pozdrawiam,  |  Best regards, Maciek Wójcikowski mac...@wojcikowski.pl   2017-07-18 16:21 GMT+02:00 Max Pillong <max.pill...@gmx.net>: Hi Maciek,   had that idea as well but merely received an