Got it. OpenBabel currently does not support @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 @COMMENT.
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowsk
Hi Maciek,
Attached is an example file. It is GOLD output file, and I want to
normalize > .
Regards,
Hitesh Patel
On Thu, Apr 30, 2015 at 6:24 PM, Maciek Wójcikowski
wrote:
> Hi,
>
> Currently only UCSF Dock-style data fields are supported in mol2 files,
> and you have to specify -ac or -xc opt
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
Hi,
I want to read a mol2 file containing thousands of molecules. Each molecule
has some additional information specified by tags like below.
>
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]: {'Form
