Got it. OpenBabel currently does not support @<TRIPOS>COMMENT, where the
data sit from Gold. You can save docked conformations as SDF file and
normalize them. There is no other solution, as Gold embeds SDF style
variables in @<TRIPOS>COMMENT.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-04-30 18:45 GMT+02:00 Hitesh Patel <hiteshpatel...@gmail.com>:
> Hi Maciek,
> Attached is an example file. It is GOLD output file, and I want to
> normalize > <Gold.PLP.Fitness>.
>
> Regards,
> Hitesh Patel
>
> On Thu, Apr 30, 2015 at 6:24 PM, Maciek Wójcikowski <mac...@wojcikowski.pl
> > wrote:
>
>> Hi,
>>
>> Currently only UCSF Dock-style data fields are supported in mol2 files,
>> and you have to specify -ac or -xc option to read/write it from/to a file.
>> Can you give example of such mol2?
>>
>> ----
>> Pozdrawiam, | Best regards,
>> Maciek Wójcikowski
>> mac...@wojcikowski.pl
>>
>> 2015-04-30 17:16 GMT+02:00 Hitesh Patel <hiteshpatel...@gmail.com>:
>>
>>> Hi,
>>>
>>> I want to read a mol2 file containing thousands of molecules. Each
>>> molecule has some additional information specified by tags like below.
>>>
>>> > <MyProperty>
>>> 31.8104
>>>
>>> I tried to read file using pybel But, I can access only Formula. There
>>> are no additional information from above tags.
>>>
>>> mol.data
>>> Out[80]: {'Formula': 'C27H37N2O4'}
>>>
>>> I want to modify the <MyProperty> value and re-write the mol2 file
>>> without any more changes. Kindly suggest how to do that?
>>>
>>>
>>> Regards,
>>> Hitesh Patel
>>>
>>>
>>>
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>
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