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README.md Initial commit Jun 25, 2019
STEP_1.aggregate_dict.py Add files via upload Jun 25, 2019
STEP_2.count_compounds_per_assay-to_csv.py
STEP_3.make_htsfp-from_flag.py Add files via upload Jun 25, 2019
STEP_4.make_htsfp-from_flag_sparse.py Add files via upload Jun 25, 2019
STEP_5.make_ECFP.py
STEP_6.HP_search_RandomForest.py Add files via upload Jun 25, 2019
STEP_7.RandomForest_validation.py
STEP_8a.ROC_curves_with_Cross_validation.py
STEP_8b.Randomforest_metrics.py Add files via upload Jun 25, 2019
STEP_8b.Randomforest_metrics_CM.py
STEP_8c.Venn3_Topological_scaffolds_crossVal_allcmpds.py Add files via upload Jun 25, 2019
STEP_8d.Enrichment_factors.py
STEP_8e.Rankings_ecfp_vs_htsfp.py
STEP_8f.Nearest_neighbour_tanimoto.py Add files via upload Jun 25, 2019
STEP_8g.Feature_importance_plots.py Add files via upload Jun 25, 2019
STEP_8h.Metrics_barplots.py Add files via upload Jun 25, 2019

README.md

Combining-Structural-and-Bioactivity-descriptors

files and scripts used for the study

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