Hi Chris, I'm trying to sift through the output from the inchiwrite test. Some of it is pretty good: * We had a regression with reading 'D' as an atom symbol in molfiles. Now fixed * I realized that Tim's new stereo code didn't consider isotopes (i.e., CH3CDHT is chiral).
What confuses me is that right now, I'm seeing different results from babel and inchiwrite. It's possible that my build environment is confused. I'll test that tomorrow at work. Any other ideas? Also, have you run the SDF files through the new Windows 1.02 generator? I believe the answer is "yes," but wanted to be sure. Thanks, -Geoff P.S. An example: 12: Not ok 35 # Mismatch in molecule #35. generated / correct 12: # InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 12: # InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2/i/hD But if I run the SD file by hand through babel, I clearly get the second (correct) InChI. ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
