├── README.md ├── nevae ├── README.md ├── batching.sh ├── cell.py ├── checkvalidity.py ├── config.py ├── convert_to_nx.py ├── drawgraph.py ├── drawmolecules.py ├── edge_sampling.py ├── generate_erdos_renyi.py ├── layer.py ├── main.py ├── model.py ├── molecular_graph_conversion.py ├── novelty.py ├── sample.py └── utils.py └── nevae_rl ├── README.md ├── cell.py ├── checkvalidity.py ├── config.py ├── convert_to_nx.py ├── drawchem.py ├── drawgraph.py ├── edge_sampling.py ├── generate_erdos_renyi.py ├── layer.py ├── main.py ├── modelrl.py ├── molecular_graph_conversion.py ├── nevae_3d ├── README.md ├── cell_3d.py ├── checkvalidity.py ├── config.py ├── convert_to_nx.py ├── drawchem.py ├── drawgraph.py ├── drawmolecules.py ├── edge_sampling.py ├── generate_erdos_renyi.py ├── layer.py ├── main.py ├── main_rl.py ├── model_3d.py ├── modelrl.py ├── molecular_graph_conversion.py ├── novelty.py ├── rlcell_3d.py └── utils.py ├── novelty.py ├── rlcell.py ├── sample.py ├── sascorer.py └── utils.py 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