Dear All, Is there a way, in Python, to add an alias to an atom in a molecule so that is appears in an "A" line when the molecule is written in an SD file ? Searching the web, I found an atom attribute named molfileAlias but how do I practically set/get it?
thanks, 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/ ------------------------------------------------------------------------------ Transform Data into Opportunity. Accelerate data analysis in your applications with Intel Data Analytics Acceleration Library. Click to learn more. http://pubads.g.doubleclick.net/gampad/clk?id=278785231&iu=/4140 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
