On 09/12/2011 19:44, Noel O'Boyle wrote: > Or more succintly, with obabel 2.3.1 I have: > > C:\Users\Noel>obabel -:[Al]C#N -oinchi -xK -xX Recmet > ============================== > *** Open Babel Warning in InChI code > #1 :Metal was disconnected > ♥ > 1 molecule converted > > ...which is rather sweet, but probably not the desired outcome. :-) > > Do you have time to take a look Chris?
This gives an apparently ok result with the trunk code, while failing as above with 2.3.1. Perhaps the changes to inchiformat.cpp made in the last couple of months have been beneficial. Incidentally, "-xM" is a synonym for "-xX RecMet". Chris ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
