>> The SMILES parser has an explicit 1000-atom limit. It's unfortunate. > > So does the the inchi one -- I ran a couple more tests...
I'm willing to hear suggestions as far as SMILES and InChI limits, but I don't even know if a 1000-atom SMILES would be particularly useful. That, plus the potential for overwhelming the computer (i.e., the computer would "hang" while it computes the SMILES and InChI) were the reason for these particular limits. I suspect it's quite similar for 2D depiction. There are no hard limits in the core -- indeed, the atom index was changed to an unsigned integer, good for approx. 4 billion atoms. As I mentioned, I routinely convert, e.g. PDBs with tens of thousands of atoms to other formats. Thoughts? -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
