├── .gitignore ├── LICENSE ├── README.md ├── env.yaml ├── requirements.txt └── unsupNFP ├── MUTAG.mat ├── classification.py ├── corrected_results.txt ├── corrected_smiles.txt ├── load_mutag.py ├── load_nci1.py ├── model.py └── train.py /.gitignore: -------------------------------------------------------------------------------- 1 | *.npz 2 | __pycache__/ 3 | .* 4 | !.gitignore 5 | *~ 6 | *.model -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/README.md -------------------------------------------------------------------------------- /env.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/env.yaml -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/requirements.txt -------------------------------------------------------------------------------- /unsupNFP/MUTAG.mat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/MUTAG.mat -------------------------------------------------------------------------------- /unsupNFP/classification.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/classification.py -------------------------------------------------------------------------------- /unsupNFP/corrected_results.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/corrected_results.txt -------------------------------------------------------------------------------- /unsupNFP/corrected_smiles.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/corrected_smiles.txt -------------------------------------------------------------------------------- /unsupNFP/load_mutag.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/load_mutag.py -------------------------------------------------------------------------------- /unsupNFP/load_nci1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/load_nci1.py -------------------------------------------------------------------------------- /unsupNFP/model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/model.py -------------------------------------------------------------------------------- /unsupNFP/train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/hierarchical-molecular-learning/HEAD/unsupNFP/train.py --------------------------------------------------------------------------------