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  1. .DS_Store +0 -0
  2. .gitattributes +8 -0
  3. uspto50k/raw_test.csv +0 -0
  4. uspto50k/raw_train.csv +3 -0
  5. uspto50k/raw_val.csv +0 -0
  6. uspto50k/test.txt +0 -0
  7. uspto50k/test_data.pickle +3 -0
  8. uspto50k/train.txt +3 -0
  9. uspto50k/train_data.pickle +3 -0
  10. uspto50k/val.txt +0 -0
  11. uspto50k/val_data.pickle +3 -0
  12. uspto50k/write_to_txt.py +16 -0
  13. usptomit/test.txt +3 -0
  14. usptomit/test_USPTO-MIT.csv +3 -0
  15. usptomit/test_data.pickle +3 -0
  16. usptomit/train.txt +3 -0
  17. usptomit/train_USPTO-MIT.csv +3 -0
  18. usptomit/train_data.pickle +3 -0
  19. usptomit/val.txt +3 -0
  20. usptomit/val_USPTO-MIT.csv +3 -0
  21. usptomit/val_data.pickle +3 -0
  22. usptomit/valid_data.pickle +3 -0
.DS_Store ADDED
Binary file (6.15 kB). View file
 
.gitattributes CHANGED
@@ -57,3 +57,11 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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  # Video files - compressed
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  *.mp4 filter=lfs diff=lfs merge=lfs -text
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  # Video files - compressed
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  *.mp4 filter=lfs diff=lfs merge=lfs -text
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  *.webm filter=lfs diff=lfs merge=lfs -text
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+ uspto50k/raw_train.csv filter=lfs diff=lfs merge=lfs -text
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+ uspto50k/train.txt filter=lfs diff=lfs merge=lfs -text
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+ usptomit/test.txt filter=lfs diff=lfs merge=lfs -text
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+ usptomit/test_USPTO-MIT.csv filter=lfs diff=lfs merge=lfs -text
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+ usptomit/train.txt filter=lfs diff=lfs merge=lfs -text
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+ usptomit/train_USPTO-MIT.csv filter=lfs diff=lfs merge=lfs -text
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+ usptomit/val.txt filter=lfs diff=lfs merge=lfs -text
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+ usptomit/val_USPTO-MIT.csv filter=lfs diff=lfs merge=lfs -text
uspto50k/raw_test.csv ADDED
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uspto50k/raw_train.csv ADDED
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uspto50k/raw_val.csv ADDED
The diff for this file is too large to render. See raw diff
 
uspto50k/test.txt ADDED
The diff for this file is too large to render. See raw diff
 
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uspto50k/write_to_txt.py ADDED
@@ -0,0 +1,16 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ from pandas import read_csv
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+ def check_smiles(smiles):
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+ mols = smiles.split('>')
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+ smiles = '>>'.join([mols[0], mols[2]])
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+ assert len(smiles.split('>>')) == 2
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+ return smiles
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+
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+ splits = ['train', 'val', 'test']
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+ for split in splits:
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+ file_name = '/internfs/linhaitao/syn_baseline/data/uspto50k/raw_{}.csv'.format(split)
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+ df = read_csv(file_name)
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+ smiles = df['reactants>reagents>production'].tolist()
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+ smiles = [check_smiles(smile) for smile in smiles]
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+ with open('/internfs/linhaitao/syn_baseline/data/uspto50k/raw_{}.txt'.format(split), 'w') as f:
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+ for smile in smiles:
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+ f.write(smile + '\n')
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