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drorlab / combind

Integrated physics-based and ligand-based modeling.
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Do you need to multiply by 2 when calculating the combined score of Best Pose? #1

Closed chrisxu2016 closed 2 years ago

chrisxu2016 commented 2 years ago

https://github.com/drorlab/combind/blob/01ba5b845a2b8dd62ea6224da11665045b021af5/score/pose_prediction.py#L160

Here only half of is calculated, which does not match the formula

image

jpaggi commented 2 years ago

Thanks for pointing out this discrepancy. The code is correct. We should have written i < j in the paper.