├── .gitignore ├── README.md ├── autoencoder ├── hyperparams.py ├── sample_autoencoder.py ├── terminalgru.py ├── train_autoencoder.py ├── vaeweightannealer.py └── variationaldense.py ├── data ├── 250k_rndm_zinc_drugs_clean.smi ├── all_drugs.smi ├── best_vae_annealed_weights.h5 ├── best_vae_model.json └── zinc_char_list.json └── requirements.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/README.md -------------------------------------------------------------------------------- /autoencoder/hyperparams.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/hyperparams.py -------------------------------------------------------------------------------- /autoencoder/sample_autoencoder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/sample_autoencoder.py -------------------------------------------------------------------------------- /autoencoder/terminalgru.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/terminalgru.py -------------------------------------------------------------------------------- /autoencoder/train_autoencoder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/train_autoencoder.py -------------------------------------------------------------------------------- /autoencoder/vaeweightannealer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/vaeweightannealer.py -------------------------------------------------------------------------------- /autoencoder/variationaldense.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/autoencoder/variationaldense.py -------------------------------------------------------------------------------- /data/250k_rndm_zinc_drugs_clean.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/data/250k_rndm_zinc_drugs_clean.smi -------------------------------------------------------------------------------- /data/all_drugs.smi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/data/all_drugs.smi -------------------------------------------------------------------------------- /data/best_vae_annealed_weights.h5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/data/best_vae_annealed_weights.h5 -------------------------------------------------------------------------------- /data/best_vae_model.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/data/best_vae_model.json -------------------------------------------------------------------------------- /data/zinc_char_list.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/data/zinc_char_list.json -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HIPS/molecule-autoencoder/HEAD/requirements.txt --------------------------------------------------------------------------------