Hi,
Writting comments works fine (-ac and -xc parameters in CLI). I use them on
daily basis with UCSF Chimera, which was the reason for implementation. The
only problem with them is skipping molecules - it also skips comments for
the first molecule [https://github.com/openbabel/openbabel/issues/127].
Eg. If you would like to convert SDF file to mol2 with scores/properties:
> obabel -isdf test_in.sdf -omol2 -O test_out.mol2 *-xc*
To do the opposite:
obabel -imol2 *-ac* test_in.mol2 -osdf -O test_out.sdf
It also work correctly in pybel:
> mol = pybel.readfile('mol2', 'test.mol2', opt={'c':None})
And writing accordingly
> mol.write('mol2', 'test.mol2', opt={'c':None})
I hope that helps :)
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-12-04 21:59 GMT+01:00 Geoffrey Hutchison <geoff.hutchi...@gmail.com>:
> > Are there any development plans to fill this gap in the near future?
> (for variably large
> > value of 'near'…).
>
> Sure, I don't think it would be terribly difficult. Personally, I'd need
> to see a few of these "commented" Mol2 files to make sure they're being
> written correctly - it's an extension that's not in the mol2 format
> specification.
>
> -Geoff
>
>
>
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