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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