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 -- Jean-Marc Nuzillard Institut de Chimie Moléculaire de Reims CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 03 26 91 82 10 Fax : 03 26 91 31 66 http://www.univ-reims.fr/ICMR http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/ ------------------------------------------------------------------------------ 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
