On 26/12/2012 19:24, fulvio ciriaco wrote: > Hallo, > in the attached patch to openbabel current I made babel read the gamout > input parameters ICHARG and MULT containing total charge > and spin multiplicity. > I checked that it works from the babel python bindings. > However this did not solve my problem, i.e. obtain the right > InChI descriptor. InChI appears to be insensitive to global > charge setting. > Also bonds and aromaticity sensing are not affected by the > charge assignment. > Anyhow, thanks for the very smart tool
Thank you for the bug report #852. I shall ensure that CML outputs the total charge and spin multiplicity if these are not 0 and 1 respectively. So that I can test the patch to gamessformat could you let me have a copy of your gamess output file? On the InChI difficulty, InChI output *is* sensitive to total charge: obabel -:[CH3] -:[CH3+] -oinchi InChI=1S/CH3/h1H3 InChI=1S/CH3/h1H3/q+1 2 molecules converted so something else must be wrong. Chris ------------------------------------------------------------------------------ Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft MVPs and experts. SALE $99.99 this month only -- learn more at: http://p.sf.net/sfu/learnmore_122912 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
