GitHub - NetPharMedGroup/publication_fingerprint: code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"

this repository contains required code to perform analysis and generate figures

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
FIGURES		FIGURES
model_files		model_files
mymodule		mymodule
smiles_files		smiles_files
README.md		README.md
_0_choose_best_models.ipynb		_0_choose_best_models.ipynb
_1.1_prepare_smiles.ipynb		_1.1_prepare_smiles.ipynb
_1.2_make_RDKit_fps.ipynb		_1.2_make_RDKit_fps.ipynb
_1.3_make_E3FP_noStereo_fps.ipynb		_1.3_make_E3FP_noStereo_fps.ipynb
_2_VAE_make_fps.ipynb		_2_VAE_make_fps.ipynb
_2_VAE_train.ipynb		_2_VAE_train.ipynb
_3_Transformer_make_fps.ipynb		_3_Transformer_make_fps.ipynb
_3_Transformer_train.ipynb		_3_Transformer_train.ipynb
_4_GAE_make_fps.ipynb		_4_GAE_make_fps.ipynb
_4_GAE_train.ipynb		_4_GAE_train.ipynb
_5_make_infomax_fps.ipynb		_5_make_infomax_fps.ipynb
_6_run_prediction_synergy_sensitivity.ipynb		_6_run_prediction_synergy_sensitivity.ipynb
_7_make_MinimumCommonSubs_splits.ipynb		_7_make_MinimumCommonSubs_splits.ipynb
_7_make_heatmap_CKA.ipynb		_7_make_heatmap_CKA.ipynb
_7_make_model_comparison_figure_get_CI.ipynb		_7_make_model_comparison_figure_get_CI.ipynb
_8_clustering.ipynb		_8_clustering.ipynb
_8_get_MESH_classification.ipynb		_8_get_MESH_classification.ipynb

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