├── README.md ├── Tutorial.ipynb ├── dataset ├── README.md ├── classification │ ├── GBID10271_graph.txt │ ├── GBID10330_graph.txt │ ├── GBID11474_graph.txt │ ├── GBID11593_graph.txt │ ├── GBID11897_graph.txt │ ├── GBID12502_graph.txt │ ├── GBID12705_graph.txt │ ├── GBID14390_graph.txt │ ├── GBID17279_graph.txt │ ├── GBID17668_graph.txt │ ├── GBID4109_graph.txt │ ├── GBID4460_graph.txt │ ├── GBID531_graph.txt │ ├── GBID6258_graph.txt │ ├── GBID6554_graph.txt │ ├── GBID7097_graph.txt │ ├── GBID7560_graph.txt │ ├── GBID8926_graph.txt │ ├── GBID9692_graph.txt │ ├── GBID9794_graph.txt │ └── GBID9992_graph.txt ├── glycans.tar.gz ├── peptides.tar.gz └── regression │ ├── 11814_graph.txt │ ├── 11815_graph.txt │ ├── 11816_graph.txt │ ├── 11817_graph.txt │ ├── 11842_graph.txt │ ├── 11843_graph.txt │ ├── 11852_graph.txt │ ├── 11853_graph.txt │ ├── 11854_graph.txt │ └── 11855_graph.txt ├── model_hparams ├── AttentiveFP.json ├── GAT.json ├── GCN.json ├── MPNN.json ├── README.md └── Weave.json ├── overview.svg ├── tables ├── README.md ├── SMILES_glycans_bond.txt ├── SMILES_glycans_monomer.txt ├── SMILES_peptides_bond.txt ├── SMILES_peptides_monomer.txt ├── glycobase_immuno.txt ├── glycobase_immuno_mini.txt ├── glycobase_taxonomy_multiclass.txt ├── glycobase_taxonomy_multilabel.txt ├── peptides_regression_ecoli.txt ├── peptides_regression_ecoli_mini.txt └── peptides_regression_saereus.txt └── utils ├── load_networkx.py ├── macro_attribution.py ├── macro_dataset.py ├── macro_supervised.py ├── macro_unsupervised.py ├── meter.py ├── plot.py └── stopper.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/GLAMOUR/HEAD/README.md -------------------------------------------------------------------------------- /Tutorial.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/GLAMOUR/HEAD/Tutorial.ipynb 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