>> ============================== >> *** Open Babel Warning in InChI code >> 2mal.pdb :Too many atoms > > If it's "too many to process" then it's an *error*. If it's a *warning*, > then it's "a lot of atoms, processing may take a long time".
The issue is this .. we hand off the molecule to the libinchi to process. As I said, I don't know if there's a hard limit in the InChI library. So our code gives a "warning" with anything that comes back from the library. Usually that's stuff like disconnected metal centers, etc. So I agree with your assertion that the "error" is that InChI is giving up with too many atoms. I'll have to think how our code can better handle that case. Meanwhile, I'm going to try a little experiment to find out what the InChI limit is, by growing a molecule one atom at a time. :-) -Geoff ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134071&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
