On Mon, Feb 8, 2010 at 9:23 PM, Greg Landrum <greg.land...@gmail.com> wrote: > Dear Jean-Marc, > > On Mon, Feb 8, 2010 at 6:06 PM, Jean-Marc Nuzillard > <jm.nuzill...@univ-reims.fr> wrote: >> 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. > > Yes, this is more difficult than it needs to be. I will do an example > Makefile that is compatible with the way the new build system sets up > the code and put that into svn tomorrow. > >> 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. > > I will take a look at that tomorrow as well.
The version of sample.cpp in subversion now has build instructions at the top and a fix for the above problem. I hope this helps, -greg ------------------------------------------------------------------------------ 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
