Uni-Dock
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Save scoring components as SD data
In the output file of SDF format, all scoring components are saved as the tag Uni Dock RESULT:
> <Uni-Dock RESULT>
ENERGY= -8.043 LOWER_BOUND= 0.000 UPPER_BOUND= 0.000
INTER + INTRA: -10.150
INTER: -9.745
INTRA: -0.405
UNBOUND: -0.461
This results in additional post-processing tasks. I suggest to save each scoring component as an independent tag as following:
> <Energy>
-8.043
> <INTER + INTRA>
-10.150
> <INTER>
-9.745
> <INTRA>
-0.405
> <UNBOUND>
-0.461