├── LICENSE ├── README.md ├── Random_Split_r2.png ├── Random_Split_rmse.png ├── Scaffold_Split_r2.png ├── Scaffold_Split_rmse.png ├── analysis.ipynb ├── analyze_chemprop.py ├── compare_lgbm_hgbm.py ├── compare_methods.py ├── comparison.csv ├── cp_comparison.csv ├── data ├── A2a.smi ├── ABL1.smi ├── Acetylcholinesterase.smi ├── Aurora-A.smi ├── B-raf.smi ├── COX-1.smi ├── COX-2.smi ├── Cannabinoid.smi ├── Carbonic.smi ├── Caspase.smi ├── Coagulation.smi ├── Dihydrofolate.smi ├── Dopamine.smi ├── Ephrin.smi ├── Estrogen.smi ├── Glucocorticoid.smi ├── Glycogen.smi ├── HERG.smi ├── JAK2.smi ├── LCK.smi ├── Monoamine.smi ├── Vanilloid.smi ├── cv_splits.csv ├── erbB1.smi ├── generate_dataset.ipynb ├── helper.py └── opioid.smi ├── ffnn.py ├── fixed_comparison.py ├── oce ├── best_model_predict.py ├── oce_comparison_RND.ipynb ├── oce_comparison_SCAF.ipynb ├── oce_model_search.py ├── oce_model_stats.py └── stats │ ├── A2a_RND_stats.csv │ ├── A2a_SCAF_stats.csv │ ├── ABL1_RND_stats.csv │ ├── ABL1_SCAF_stats.csv │ ├── Acetylcholinesterase_RND_stats.csv │ ├── Acetylcholinesterase_SCAF_stats.csv │ ├── Aurora-A_RND_stats.csv │ ├── Aurora-A_SCAF_stats.csv │ ├── B-raf_RND_stats.csv │ ├── B-raf_SCAF_stats.csv │ ├── COX-1_RND_stats.csv │ ├── COX-1_SCAF_stats.csv │ ├── COX-2_RND_stats.csv │ ├── COX-2_SCAF_stats.csv │ ├── Cannabinoid_RND_stats.csv │ ├── Cannabinoid_SCAF_stats.csv │ ├── Carbonic_RND_stats.csv │ ├── Carbonic_SCAF_stats.csv │ ├── Caspase_RND_stats.csv │ ├── Caspase_SCAF_stats.csv │ ├── Coagulation_RND_stats.csv │ ├── Coagulation_SCAF_stats.csv │ ├── Dihydrofolate_RND_stats.csv │ ├── Dihydrofolate_SCAF_stats.csv │ ├── Dopamine_RND_stats.csv │ ├── Dopamine_SCAF_stats.csv │ ├── Ephrin_RND_stats.csv │ ├── Ephrin_SCAF_stats.csv │ ├── Estrogen_RND_stats.csv │ ├── Estrogen_SCAF_stats.csv │ ├── Glucocorticoid_RND_stats.csv │ ├── Glucocorticoid_SCAF_stats.csv │ ├── Glycogen_RND_stats.csv │ ├── Glycogen_SCAF_stats.csv │ ├── HERG_RND_stats.csv │ ├── HERG_SCAF_stats.csv │ ├── JAK2_RND_stats.csv │ ├── JAK2_SCAF_stats.csv │ ├── LCK_RND_stats.csv │ ├── LCK_SCAF_stats.csv │ ├── Monoamine_RND_stats.csv │ ├── Monoamine_SCAF_stats.csv │ ├── Vanilloid_RND_stats.csv │ ├── Vanilloid_SCAF_stats.csv │ ├── erbB1_RND_stats.csv │ ├── erbB1_SCAF_stats.csv │ ├── opioid_RND_stats.csv │ └── opioid_SCAF_stats.csv ├── run_chemprop.py ├── tanimoto_gp.py └── test_ffnn.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/yamc/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PatWalters/yamc/HEAD/README.md -------------------------------------------------------------------------------- /Random_Split_r2.png: -------------------------------------------------------------------------------- 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