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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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Save scoring components as SD data #57

Open gkxiao opened 11 months ago

gkxiao commented 11 months ago

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