Dear Jean-Marc, here:
https://gist.github.com/ptosco/6e4468350f0fff183e4507ef24f092a1#file-pdb_atom_names-ipynb there's an example how to use the atom aliases in RDKit. Cheers, p. On 12/16/2016 10:26 PM, Jean-Marc Nuzillard wrote: > Hi all, > > I try add labels to atoms in a molecule, so that lines like > > A 1 > C12 > A 2 > C3 > > are written when the molecule is written in a SD file. > > Considering atom a and alias text txt, > I expected the function call SetAtomAlias(a, txt) to do the job. > I found this function in a documentation page about the rdchem module. > So, my script started with > > from rdkit import Chem > from rdkit.Chem import rdchem > > I got: > > NameError: name 'SetAtomAlias' is not defined. > > I guess the solution is trivial. > Forgive my ignorance. > > All the best, > > Jean-Marc > ------------------------------------------------------------------------------ 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
