Hi,
>>> Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I
> >>> tried with an sdf - and it doesn't work. There is no match, and no
> error
> >>> message (e.g.
> >>> obgrep 'C' methane.sdf
> >>> gives no output, as if there were no match.
>
Trying with a "_" in the molecule name raises this error:
*** Open Babel Error in ReadMolecule
met_hane contained a character '_' which is invalid in SMILES
The sdf file is read as a smiles file by obgrep...
Well, ok, my mistake, I never paid attention to that, but the default
format is smiles, and otherwise need to include the -i option...
obgrep -isdf C meth.sdf
is working.
I thought that obgrep was guessing the file format from the extension, like
babel and obabel.
Regards,
Pascal
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