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README.md

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@@ -6,7 +6,7 @@ This repository contains our implementation of [Constrained Graph Variational Au
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@article{liu2018constrained,
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title={Constrained Graph Variational Autoencoders for Molecule Design},
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author={Liu, Qi and Allamanis, Miltiadis and Brockschmidt, Marc and Gaunt, Alexander L.},
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journal={arXiv preprint arXiv:1805.09076},
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journal={The Thirty-second Conference on Neural Information Processing Systems},
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year={2018}
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}
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```
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# Data Extraction
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Three datasets (QM9, ZINC and CEPDB) are in use. QM9 and ZINC are downloaded using `to_graph_zinc.py` and `get_data.py`, respectively. For CEPDB, please refer to [CEPDB](http://cleanenergy.molecularspace.org/).
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Three datasets (QM9, ZINC and CEPDB) are in use. For downloading CEPDB, please refer to [CEPDB](http://cleanenergy.molecularspace.org/).
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To use ZINC data, first run
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For downloading QM9 and ZINC, please go to `data` directory and run `get_qm9.py` and `get_zinc.py`, respectively.
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```
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python to_graph_zinc.py
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```
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For data preprocessing, use
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python get_qm9.py
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```
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python get_data.py --dataset qm9|zinc|cep
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python get_zinc.py
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```
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# Running CGVAE

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