From 738af3141f3442aa22d7d4b0f8e58ab03a6c0054 Mon Sep 17 00:00:00 2001 From: Philip Hartout Date: Fri, 24 Nov 2023 22:02:52 +0100 Subject: [PATCH] fix typo virtual screen --- proteinshake/tasks/virtual_screen.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/proteinshake/tasks/virtual_screen.py b/proteinshake/tasks/virtual_screen.py index 6dc3071e..84786b9d 100644 --- a/proteinshake/tasks/virtual_screen.py +++ b/proteinshake/tasks/virtual_screen.py @@ -1,5 +1,4 @@ import numpy as np -from sklearn.model_selection import train_test_split from proteinshake.datasets import ProteinLigandDecoysDataset from proteinshake.tasks import Task @@ -13,7 +12,7 @@ class VirtualScreenTask(Task): that the protein and ligand will bind. This can be a docking score, energy calculation, or just a probability. Each protein's ligand library contains a certain number of active molecules (ligands) - and a certai (larger) number of decoys (non-binders). + and a certain (larger) number of decoys (non-binders). We use the predicted scores to sort the whole library and calculate the position of each active ligand in the sorted library. Ligands in the topi percentiles which are known to be active contribute a 1 to the score