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" and so on.
Kind regards,
Fredrik
16 nov 2010 kl. 09.27 skrev christophersw...@btconnect.com:
> 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 number would also be useful for filtering too.
>>
>> In the meanwhile, you'll have to have to use Python or something similar:
>>
>> import pybel
>> output = pybel.Outputfile("sdf", "myoutput.sdf")
>> for mol_num, mol in enumerate(pybel.readfile("sdf", "myfile.sdf")):
>> mol.title = "mol" + str(mol_num+1)
>> output.write(mol)
>> output.close()
>>
>> - Noel
>>
>> On 15 November 2010 20:57, christophersw...@btconnect.com
>> <christophersw...@btconnect.com> wrote:
>>> I have sdf that contains only structures, I'd like each to have a unique
>>> title is this possible? Adding mol1, mol2, mol3 would be sufficient.
>>>
>>> Cheers
>>>
>>> Chris
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