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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