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Sample training of chemprop model
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| chemprop_train \ | |
| --data_path data/clintox_train.csv \ | |
| --config_path data/config.json \ | |
| --dataset_type classification \ | |
| --save_dir model_checkpoint \ | |
| --num_folds 5 \ | |
| --ensemble_size 3 \ | |
| --features_generator rdkit_2d_normalized --no_features_scaling \ | |
| --split_type scaffold_balanced |
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