BCUT config xml

User 9f43a5a979

01-12-2012 21:09:50

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


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

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



Thank you!

ChemAxon efa1591b5a

04-12-2012 21:28:03


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.