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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>
3Mols.mol2
Description: Binary data
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