On 07/11/2010 17:30, jim wikel wrote:
> Hi All,
>
> In converting smiles to sd file format, is there are way to get babel
> to add the molecule name in a smiles file, second column, as a
> property field in the sd file?
Yes
obabel "-:CCC propane" -osdf --add title
propane
OpenBabel11111019392D
3 2 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
M END
> <title>
propane
$$$$
(Omitting a warning about the molecule being 0D.)
The name of the property is always the name of the descriptor. If you
find that (or anything else) inconvenient please tell us.
List the descriptors by:
obabel -L descriptors
There are currently rather few, but suggestions welcome.
Chris
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