Hi Paul, SDF files in the RCSB database do store PDB atom names, have a look at
http://www.rcsb.org/pdb/download/downloadLigandFiles.do?ligandIdList=S58&structIdList=1CX2&instanceType=all&excludeUnobserved=false&includeHydrogens=false for an example. Atom names stored in this fashion are read in by the RDKit and can be accessed as the "molFileAlias" atom property; they can also be stored accordingly. See https://gist.github.com/ptosco/6e4468350f0fff183e4507ef24f092a1#file-pdb_atom_names-ipynb for an example. Cheers, p. On 10/09/2016 18:33, Paul Emsley wrote: > Hi RDKiters, > > Is it possible to store (PDB) atom names in sdf files? If so, how is this > done? (It was not > clear to me after reading CTFile.pdf.) > > (I hope that this question is allowed.) > > Thanks, > > Paul. > > ------------------------------------------------------------------------------ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
