Feature rdkit_scaled and mordred_filtered_scaled feature sets #397
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…scaler_unit_variance
…ault true and default false lists
Ipc should not be changed to AvgIpc like this because it would break all rdkit_raw models.
…th RobustScaler and PowerTransformer. Updated documentation in related sections. Added functions to ModelFileReader to read out transformer specific parameters. Changed models that test RobustScaler and PowerTransformer to use RF to speed up the training
…default function for all sklearn parameters
Codecov ReportAttention: Patch coverage is
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… it more generalizeable. Fixed tests. Fixed bug where the imputer_strategy parameter was not used
…e log scale features
…ndicator' flag because that changed the number of features and crashed.
…rming using SklearnPipelineWrapper
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This is built off of PR396.
This contains new versions of rdkit and mordred features where certain features are scaled by the number of heavy atoms if they have a pearson correlation with the heavy atom count > 0.5. Power relationships between a feature and heavy atom count was considered, but no clear relationships were found.
Features based on VSA (van der Waals surface area) features are scaled, though they may not correlate due to binning. In rdkit, there are VSA features where the VSA is binned based on a property or vice versa. The contents of the bins may not correlate with the heavy atom count, but the sum of all bins highly correlates with heavy atom count.
Benefits of these new features are still being evaluated.