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 rathe
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 h
Folks
I'm trying to use Openbabel to generate a non-standard InChIKey for a few of my
metal cyanides and isocyanides (because configurations produce the same
Standard InChIKey).
Below is my code. Execution of the code leaving the comments intact yields the
Standard InChI and Standard InChIKey
