I forgot to mention - only the development version (git master branch) has
that feature. You can check it by:
>
> obabel -Hmol2
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-12-07 10:18 GMT+01:00 Maciek Wójcikowski <mac...@wojcikowski.pl>:
> 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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>
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