I noticed that "local" OBPairData are explicitly ignored, which may be the
reason they are not written for you:
https://github.com/openbabel/openbabel/pull/112/files#diff-d6e9941b72192e2ba1a2d244948450aeR535
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-12-07 10:21 GMT+01:00 Maciek Wójcikowski <mac...@wojcikowski.pl>:
> 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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