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Commit [0a9449]

Initial commit

Authored by: Amanda-D 2025-04-19

Browse code at this revision

Parent: [4325d6]

Child: [4717e2]

1 2 3 .. 12 > >> (Page 1 of 12)

added	.dockerignore
added	.gitignore
added	CONTRIBUTE.md
added	DEMO/CNN-Binary-Example-DAVIS.ipynb
added	DEMO/CNN_CNN-Binary-SARS-CoV-3CL.ipynb
added	DEMO/CNN_Transformer_Davis.ipynb
added	DEMO/CNN_Transformer_KIBA-gpu.ipynb
added	DEMO/CNN_Transformer_Kiba.ipynb
added	DEMO/DeepDTA_Reproduce_KIBA.ipynb
added	DEMO/Drug_Property_Pred-Ax-Hyperparam-Tune.ipynb
added	DEMO/Drug_Property_Pred-Ax-Hyperparam-Tune_MPNN.ipynb
added	DEMO/Drug_Property_Prediction_Bacterial_Activity-RDKit2D_MIT_AiCures.ipynb
added	DEMO/Drug_Property_Prediction_Bacterial_Activity.ipynb
added	DEMO/GNN_Models_Release_Example.ipynb
added	DEMO/MPNN_AAC_Davis.ipynb
added	DEMO/MPNN_AAC_Kiba.ipynb
added	DEMO/MPNN_CNN-Binary-SARS-CoV-3CL.ipynb
added	DEMO/MPNN_CNN_Davis.ipynb
added	DEMO/MPNN_CNN_Kiba.ipynb
added	DEMO/Make-DAVIS-Correlation-Figure.ipynb
added	DEMO/Morgan_CNN_Morgan_AAC_Daylight_AAC_DAVIS.ipynb
added	DEMO/Morgan_CNN_Morgan_AAC_Daylight_AAC_KIBA.ipynb
added	DEMO/Transformer+CNN_BindingDB.ipynb
added	DEMO/case-study-I-Drug-Repurposing-for-3CLPro.ipynb
added	DEMO/case-study-II-Virtual-Screening-for-BindingDB-IC50.ipynb

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CONTRIBUTE.md Diff Switch to side-by-side view

DEMO/CNN-Binary-Example-DAVIS.ipynb Diff Switch to side-by-side view

DEMO/CNN_CNN-Binary-SARS-CoV-3CL.ipynb Diff Switch to side-by-side view

DEMO/CNN_Transformer_Davis.ipynb Diff Switch to side-by-side view

DEMO/CNN_Transformer_KIBA-gpu.ipynb Diff Switch to side-by-side view

DEMO/CNN_Transformer_Kiba.ipynb Diff Switch to side-by-side view

DEMO/DeepDTA_Reproduce_KIBA.ipynb Diff Switch to side-by-side view

DEMO/Drug_Property_Pred-Ax-Hyperparam-Tune.ipynb Diff Switch to side-by-side view

DEMO/Drug_Property_Pred-Ax-Hyperparam-Tune_MPNN.ipynb Diff Switch to side-by-side view

DEMO/Drug_Property_Prediction_Bacterial_Activity-RDKit2D_MIT_AiCures.ipynb Diff Switch to side-by-side view

DEMO/Drug_Property_Prediction_Bacterial_Activity.ipynb Diff Switch to side-by-side view

DEMO/GNN_Models_Release_Example.ipynb Diff Switch to side-by-side view

DEMO/MPNN_AAC_Davis.ipynb Diff Switch to side-by-side view

DEMO/MPNN_AAC_Kiba.ipynb Diff Switch to side-by-side view

DEMO/MPNN_CNN-Binary-SARS-CoV-3CL.ipynb Diff Switch to side-by-side view

DEMO/MPNN_CNN_Davis.ipynb Diff Switch to side-by-side view

DEMO/MPNN_CNN_Kiba.ipynb Diff Switch to side-by-side view

DEMO/Make-DAVIS-Correlation-Figure.ipynb Diff Switch to side-by-side view

DEMO/Morgan_CNN_Morgan_AAC_Daylight_AAC_DAVIS.ipynb Diff Switch to side-by-side view

DEMO/Morgan_CNN_Morgan_AAC_Daylight_AAC_KIBA.ipynb Diff Switch to side-by-side view

DEMO/Transformer+CNN_BindingDB.ipynb Diff Switch to side-by-side view

DEMO/case-study-I-Drug-Repurposing-for-3CLPro.ipynb Diff Switch to side-by-side view

DEMO/case-study-II-Virtual-Screening-for-BindingDB-IC50.ipynb Diff Switch to side-by-side view

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