Hi Chris,
There is not such thing, as far as I know. Although a hack comes to my
mind: smi + --append in CLI:
obabel -ismi -:'c1ccccc1 title_here' -osmi --append logp
The only issue is that smiles and title is separated by tab (\t) and
properties in title append after spaces. Plus you have to enumerate all the
columns you'd like to include.
I would also second a CSV output format to write all the properties.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2016-01-21 22:43 GMT+01:00 Chris Swain <sw...@mac.com>:
> Hi,
>
> Is there an output format that can be used to convert an sdf file to
> delimited text, such that the output contains SMILES, molecule name and any
> fields within the sdf? Ideally with the first row of the file being the
> titles off the fields?
>
> Cheers,
>
> Chris
>
>
>
>
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