How to generate rule_indicator_new.pkl and sim_matrix_nb_xx.pkl

illidanlab / MoCL-DK

Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge

GNU General Public License v3.0

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How to generate rule_indicator_new.pkl and sim_matrix_nb_xx.pkl #4

Closed agave233 closed 3 years ago

agave233 commented 3 years ago

Hi, Thanks for your great work! I have tried running the model for other datasets (such as esol and freesolv), and I find there should be two preprocessed files : rule_indicator_new.pkl sim_matrix_nb_xx.pkl. Could you please share the preprocessed code?

Thanks!

mengyings commented 3 years ago

Hi the guide for generating rule_indicator matrix and sim_matrixnb{neighbor_size} matrix has been updated in the README file (following Key files Section). The corresponding code file pre_structure.py has also been uploaded.