New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Save scoring components as SD data #57

Open

gkxiao opened this issue Dec 20, 2023 · 0 comments

gkxiao commented Dec 20, 2023 •

edited

Loading

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

gkxiao changed the title ~~save scoring component as SD data~~ Save scoring components as SD data

zhengh96 mentioned this issue

[Feature] Features Request from Uni-Dock Repo dptech-corp/Uni-Dock-Dev#10

Open

4 tasks

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment