I originally used "C=0" but using "[C-]#[O+]" gives the following roundtrip
for me:
[C-]#[O+] -> SDF -> [C-]#[OH]
Since writing the above I tried installing the latest version of Open Babel
and using "C=0" now gives an error and using "[C-]#[O+]" gives the correct
result. Thanks for the help with this, I think the new version has solved
the problem.
Best wishes,
Scott
On 13 March 2014 12:22, Geoffrey Hutchison <geoff.hutchi...@gmail.com>wrote:
> Thanks for the reply, the sdf file was actually produced from a smiles
> string using gen3d.
>
>
> OK, I guessed that, but what was the original SMILES? And what version of
> Open Babel are you using? The current development code roundtrips:
>
> [C-]#[O+] -> SDF -> [C-]#[O+]
>
> Thanks,
> -Geoff
>
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