Hello, After a successful installation of RDKit (Ubuntu 9.10, 32 bits) I am starting to learn to use it.
I started with $(RDBASE)/Code/Demos/RDKit/GettingStarted/sample.cpp. "GettingStarted": that's for me ;-) I wrote a Makefile of my own, being unfamiliar with the use of a Jamfile. I finally succeeded to built the "sample" executable. Running "sample" led to the following output: [21:53:30] non-ring atom 3 marked aromatic terminate called after throwing an instance of 'RDKit::MolSanitizeException' what(): std::exception Abandon A quick search showed me that the function call to CleanupMolecule() was responsible of the error message. What is wrong with this function? If I comment out its call, everything is OK. The MinimizeCLI.cpp file in Minimize has a few "mol" instead of "*mol" as function parameter that prevent it to be compiled right out of the box. By the way, is there a bibliographic reference for the 2D coordinates generator? Best regards, Jean-Marc Dr. Jean-Marc Nuzillard Institute of Molecular Chemistry CNRS UMR 6229 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 33 3 26 91 82 10 Fax :33 3 26 91 31 66 http://www.univ-reims.fr/ICMR http://www.univ-reims.fr/LSD/JmnSoft ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
