BCUT config xml

Is it possible to merge two xml config files for BCUT calculation with generatemd? I want to calculate both just BCUT and hbond BCUT, but calculation with two seprate processes is boring :) 

Any ideas how to merge two calculations? merging xml seems not working

    <BCUTDescriptors>

         <BCUT Type="Burden" Lowest="3" Highest="3" />

<BCUT Type="HBond" Lowest="3" Highest="3" />

    </BCUTDescriptors>

 

Thank you!

Hi,

Well, it should work like that, it was intended, and there is even a configuration example (similar to yours) in the documentation illustrating this behaviour.

I'm afraid this is a bug that we will fix in one of the coming releases.

Apologies for the inconvenience this might cause. In the meantime, unfortunately, you need to run generatemd multiple times.

Regards,

Miklos