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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