Dear All, I am presently attempting to read an SD file with Alias data at the end of molecule description such as ... A 5 H1A A 6 H1B A 7 H1C ... that causes the printing of warning messages such as: Alias H1A was not chemically interpreted
I use OpenBabel 2.3.2 on Windows through the python bindings. Such a behavior was reported about one year ago in the openbabel-discuss mailing list. Is the alias information ignored for true, or is there a way to retrieve the link between atom indexes and the corresponding aliases? 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/ ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_apr _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
