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README.md
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data_files: data.csv
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- config_name: labels
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data_files: labels/*.csv
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license: mit
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---
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# Overview
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- The 'diversity_molecule_set.pkl' file contains the 3D coordinates of molecules, necessary for 3D-based molecular representation learning methods.
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-
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data_files: data.csv
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- config_name: labels
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data_files: labels/*.csv
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- config_name: mol_data
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data_files: diversity_molecule_set.pkl
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- config_name: idx_map
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data_files: docking_id_idx_map.json
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license: mit
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---
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# Overview
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- The 'diversity_molecule_set.pkl' file contains the 3D coordinates of molecules, necessary for 3D-based molecular representation learning methods.
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- The 'docking_id_idx_map.json' file provides the mapping from molecule IDs to the index in the 'diversity_molecule_set.pkl' file.
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[View All Related Code on GitHub](https://github.com/Zhenger959/MoleculeCLA)
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