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isayev / ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design
MIT License
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LogP files missing #9

Open gmseabra opened 5 years ago

gmseabra commented 5 years ago

Hi, I'm trying to work on the example notebooks included in the package. Working on the LogP notebook, I noticed that:

  1. File paths are pointing to wrong directories: /data/masha/generative_model/chembl_22_clean_1576904_sorted_std_final.smi /home/mariewelt/Notebooks/gan_oracle/oracle_data/logP_labels.csv This I could easily change the prefix to ./data/

  2. There is a file still missing: /home/mariewelt/Notebooks/PyTorch/Model_checkpoints/generator/checkpoint_lstm I looked into the ReLeaSE/checkpoints/generator/ folder, but this file is not there. Should it be possible to generate this file prior to running this notebook? How? Or is it just missing from the tree?

Thanks!

isayev commented 5 years ago

Hey, @gmseabra thanks for stress-testing this repo:) I think you could just use checkpoint_biggest generator and use hidden_size, stack_width, stack_depth, lr and other parameters from this big model.