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| in: | ||
| xs: '*exp_dGs' | ||
| ys: '*onionnet_score' | ||
| # Use massive tolerances because the re-docking performance of classical scoring functions (Vina) are unreliable. |
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One of the main points of using a machine learning scoring function (like OnionNet v1 or v2) is that, unlike classical scoring functions, they should in fact be much smoother and much less sensitive to the exact coordinates. Please test this by running this workflow at scale and attempting to use much narrower tolerances.
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