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oytang / AI.Rex

An alternative git repository for https://github.com/Chemino/AI-Rex, without commit history and development-relevant contents.
MIT License
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Enquiry about the lost of ECFP_split_feature.pkl #1

Open zhf3564859793 opened 7 months ago

zhf3564859793 commented 7 months ago

I would like to ask if you could provide the pickle document(ECFP_split_feature.pkl) in TAGConv/tagconv_quantum/src/data_processing_cache.py(line 126: pkl_path = '/home/lichangyu/Mercury/USPTO/data/ECFP_split/ECFP_split_feature.pkl'). I really appreciate your nice help!

oytang commented 7 months ago

Hello, thanks for asking!

You do not necessarily need that .pkl file, as it's simply a cache of the data in the ./data folder for faster processing. As long as you have source data files there, be it our data for illustration or your own data, you can use the preprocess function in the TAGConv/tagconv_baseline/src/data_processing.py to generate the .pkl file. I know the TAGConv/tagconv_quantum/src/data_processing_cache.py is probably not as well-written as it can be, so you might need to modify it a little bit. You can refer to TAGConv/tagconv_baseline/src/data_processing.py to modify as appropriate.