BCUT Descriptors

Hi,





I want to generate several bcut descriptors for my molecules. However, no matter want config file I use, the output always contain 1 descriptor only. There is not much information in the documentation





The config file I use:


<BCUTDescriptors>


<BCUT Type="Burden" Lowest="2" Highest="2" />


</BCUTDescriptors>





And the command I used:


./generatemd c cox2_3dqsar.sd -k BCUT -c config.xml -o output.txt





I am expected there will be 4 descriptors for each compound. 2 lowest eigenvalues and 2 highest eigenvalues.





However in my output, always included only 1 descriptor.

Hi,





it seems like a bug! Thanks for telling us. I will let you know when the bug fix patch is available for download.





Regards,


Miklos

Hi,





I wonder if this problem is solved or not. If not, what other ways I can use to bypass this problem?





thanks a lot

Hi, it is fixed in the latest release of JChem.


Miklos