├── LICENSE ├── README.md ├── chembl_dataset.zip ├── config_examples └── build_vocab_config.yml ├── scripts ├── clear_stereochemistry.py ├── counting_smirks.py ├── dataset_split.py ├── filtering_data.py ├── generating_plots.py ├── mmpdb_prep.py ├── molecular_properties.py ├── new_smirks.py ├── parsing_pairs.py ├── renaming_models.py ├── scaffolding.py ├── scoring.py ├── selfies_to_smiles.py ├── target_specific.py └── training_curves.py ├── slurm_scripts ├── dataset_split.sh ├── model_scoring.sh ├── molecular_properties_histograms.sh ├── new_smirks.sh ├── predictions.sh ├── preparing_data.sh ├── training_curves.sh └── training_model.sh └── target_data_split.zip /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfizer-opensource/transform-molecules/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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