[Open Babel] Smiles

2019-08-19 Thread Markus Grimm via OpenBabel-discuss
Hey guys,

can someone tell me how I convert standard smiles into kekule form smiles?

Right now I'm using obabel to generate smiles from mol files:

obabel -imol E_1.mol -osmi -OE_1.smi


Thanks in advance!
- Markus
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Re: [Open Babel] Smiles

2019-08-19 Thread Noel O'Boyle
Hi Markus,

Only possible with the development version (available as snap for example).
"-Hsmi" gives the output options, of which one is 'k':

$ obabel -:c1c1 -osmi -xk
C1C=CC=CC=1

- Noel

On Mon, 19 Aug 2019 at 14:36, Markus Grimm via OpenBabel-discuss <
openbabel-discuss@lists.sourceforge.net> wrote:

> Hey guys,
>
> can someone tell me how I convert standard smiles into kekule form smiles?
>
> Right now I'm using obabel to generate smiles from mol files:
>
> obabel -imol E_1.mol -osmi -OE_1.smi
>
>
> Thanks in advance!
> - Markus
> ___
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
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