Hi,
I have said clearly about my problem. Sorry !
I want to ask about the position of the fonctional groups within the
molecules.
For example, i have the substance like C(C)CC=C.
Can i use Pybel for determining the position of branch CH3 at the position 2
in this molecule ?
Many thanks in advanc
Hi Fredrik,
Can i determine the position of the fonctional groups within the molecules
with pybel _ openbabel ?
Thank you in advance for your help.
T-B
2011/2/24 NGUYEN Thanh Binh
> Hi again,
>
> I am preparing a file for you , but now it is not important. Indeed, i have
> used F
>
> Could you please send a small list of SMILES and the expected result along
> with your code so that we can see what's happening. Please also cc the list.
>
> Kind regards,
> Fredrik
>
> 24 feb 2011 kl. 10.45 skrev NGUYEN Thanh Binh:
>
> Thank you very much Mr.
Dear,
My name is NGUYEN Thanh Binh. I am working about the SMARTS parsing.
I have used the library OPENBABEL to do it.
But i have a problem that needs your help. My following problem is :
When i have constructed SMARTS Formulas in order to parse and to count the
fonctional groups for the alpha
Dear,
My name is NGUYEN Thanh Binh. I have now a problem with SMILES.
I have taken the database with SMILES from DIPPR. Now i want to use C++
in order to read these structures SMILES and give me the result with the
number of the functions within it.
For example : i have a SMILES C=CCC. It means
