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tsudalab / ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout
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Where to get zinc_data_with_bracket_original? #1

Closed LRParser closed 6 years ago

LRParser commented 6 years ago

Is it possible to upload this source data to the repo and just load it using a relative path? I can't get past this error:

  File "/home/joe/ChemTS/train_RNN/make_smile.py", line 157, in zinc_data_with_bracket_original
    f = open('/home/yang/LSTM-chemical-project/data/250k_rndm_zinc_drugs_clean.smi', 'rb')
FileNotFoundError: [Errno 2] No such file or directory: '/home/yang/LSTM-chemical-project/data/250k_rndm_zinc_drugs_clean.smi'

Alternately can you provide a link to where to get this data? I am trying to run: python train_RNN.py

yangxiufengsia commented 6 years ago

Hi @LRParser , thanks for reporting this. The source data is available at /ChemTS/data/250k_rndm_zinc_drugs_clean.smi. Or you can directly download it from this site. I will change to using a relative path soon.

The path has been changed, please re-run: python train_RNN.py.