Hi Miguel,
I think it's now fixed in the development version.
- Noel
2010/11/15 Miguel Quirós Olozábal :
> Thank you very much. If some testing is needed at any stage of the bug
> solving process, just tell me.
>
> Miguel.
>
> El lun, 15-11-2010 a las 17:28 +, Noel O'Boyle escribió:
>> Thank
> Is there a way in OpenBabel 2.3 to standardise the bonds in molecules in such
> way that the bond orders are no longer dependent on the way the molecule was
> entered? For example, the two smiles representations of the indole ring,
> N1C=CC2=C1C=CC=C2 and N1C=CC2=CC=CC=C12,
First off, I need
Hi All,Is there a way in OpenBabel 2.3 to standardise the bonds in molecules in such way that the bond orders are no longer dependent on the way the molecule was entered? For example, the two smiles representations of the indole ring, N1C=CC2=C1C=CC=C2 and N1C=CC2=CC=CC=C12, lead to differences in
On 15/11/2010 21:58, Noel O'Boyle wrote:
> Hi Chris,
>
> I think that right now it's not possible. The ability to access a
> molecule's number would also be useful for filtering too.
>
> On 15 November 2010 20:57, christophersw...@btconnect.com
> wrote:
>> I have sdf that contains only structures
Hi,
This works fine,
Many Thanks
Chris
On 16 Nov 2010, at 09:46, Fredrik Wallner wrote:
> Hi,
>
> Would --title mol --addoutindex suffice? I think it was added in 2.3.0 (btw,
> the documentation at
> http://openbabel.org/docs/dev/Command-line_tools/babel.html states that the
> option shoul
(Docs corrected - thanks)
On 16 November 2010 09:46, Fredrik Wallner wrote:
> Hi,
>
> Would --title mol --addoutindex suffice? I think it was added in 2.3.0 (btw,
> the documentation at
> http://openbabel.org/docs/dev/Command-line_tools/babel.html states that the
> option should be called --ad
Hi,
Would --title mol --addoutindex suffice? I think it was added in 2.3.0 (btw,
the documentation at
http://openbabel.org/docs/dev/Command-line_tools/babel.html states that the
option should be called --addindex, but that didn't work on my machine at
least). That way the name would be "mol 1"
Hi Noel,
I did something similar in Applescript but I wondered if it could be done
within OB, it seems like it would be a useful feature.
Cheers
Chris
On 15 Nov 2010, at 21:58, Noel O'Boyle wrote:
> Hi Chris,
>
> I think that right now it's not possible. The ability to access a
> molecule's n
