> In AliasData::FromNameLookup allow multiply bonded placeholder atoms, which > disappeared when FormulaParse was deleted. Should fix fail in inchitest.
This allows the inchi test to run, but we're getting a weird failure for molecule #1 (ferrocene, I think): # InChI=1S/2C5H5.10CH.2Fe/c2*1-2-4-5-3-1;;;;;;;;;;;;/h2*1-5H;10*1H;;/q;;;;;;;;;;2*-1;;+2 # InChI=1S/4C5H5.2Fe/c4*1-2-4-5-3-1;;/h4*1-5H;;/q;;2*-1;;+2 BTW, I think we should probably augment our InChI tests using the InChI executable and run it on one of our OB test files. You pointed out that the InChI test set uses non-standard SDF options, but we can clearly augment with our stereo test files, etc. Thanks, -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
