├── .gitignore ├── CGVAE.py ├── GGNN_core.py ├── LICENSE ├── README.md ├── SECURITY.md ├── data ├── get_qm9.py ├── get_zinc.py ├── valid_idx_qm9.json └── valid_idx_zinc.json ├── data_augmentation.py ├── evaluate.py ├── get_sascorer.sh ├── install.sh ├── requirements.txt └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/.gitignore -------------------------------------------------------------------------------- /CGVAE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/CGVAE.py -------------------------------------------------------------------------------- /GGNN_core.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/GGNN_core.py -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/README.md -------------------------------------------------------------------------------- /SECURITY.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/SECURITY.md -------------------------------------------------------------------------------- /data/get_qm9.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/data/get_qm9.py -------------------------------------------------------------------------------- /data/get_zinc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/data/get_zinc.py -------------------------------------------------------------------------------- /data/valid_idx_qm9.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/data/valid_idx_qm9.json -------------------------------------------------------------------------------- /data/valid_idx_zinc.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/data/valid_idx_zinc.json -------------------------------------------------------------------------------- /data_augmentation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/data_augmentation.py -------------------------------------------------------------------------------- /evaluate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/evaluate.py -------------------------------------------------------------------------------- /get_sascorer.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/get_sascorer.sh -------------------------------------------------------------------------------- /install.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/install.sh -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | docopt==0.6.2 2 | typing 3 | planarity 4 | -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/constrained-graph-variational-autoencoder/HEAD/utils.py --------------------------------------------------------------------------------