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| fe_map.generate_absolute_values() | ||
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| # we need to compare the absolute experimental and calculated values so generate them | ||
| abs_dataframe = fe_map.get_absolute_dataframe() |
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We need an easier way of getting the predictions and experimental values out of the FEMap in the correct order.
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+ Coverage 66.78% 69.39% +2.60%
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Files 17 19 +2
Lines 1096 1186 +90
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hannahbaumann
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Thanks @jthorton , lgtm, just left two comments!
| If `fraction` is not between 0 and 1. | ||
| """ | ||
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| if not (0 <= fraction <= 1): |
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If it checks for this, maybe the fraction argument shouldn't be optional?
| num_ligands = histogram.shape[0] | ||
| num_best_ligands = math.floor(num_ligands * fraction) | ||
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| overlap_coefficients = [_compute_overlap_coefficient(histogram, i + 1) for i in range(num_ligands)] |
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I think I'm probably missing something here, but what is the reason for not putting num_best_ligands instead of num_ligands?
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Good point we can save calculating the overlap for all ligands!
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# Conflicts: # cinnabar/classification_metrics.py
hannahbaumann
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Thanks @jthorton , lgtm!
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Description
Provide a brief description of the PR's purpose here.
This finishes the fraction of best ligands PR started in #122 by @matthewtwarren
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