├── .gitattributes ├── .gitignore ├── LICENSE ├── README.md ├── code ├── preprocessing │ ├── preprocessing.py │ ├── protein_embeddings.py │ ├── smiles_embeddings.py │ └── util_embeddings.py └── training │ ├── training.py │ ├── training_GB.py │ └── utils │ ├── datautils.py │ ├── modules.py │ └── train_utils.py ├── environment.yml └── requirements.txt /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/.gitattributes -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/README.md -------------------------------------------------------------------------------- /code/preprocessing/preprocessing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/preprocessing/preprocessing.py -------------------------------------------------------------------------------- /code/preprocessing/protein_embeddings.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/preprocessing/protein_embeddings.py -------------------------------------------------------------------------------- /code/preprocessing/smiles_embeddings.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/preprocessing/smiles_embeddings.py -------------------------------------------------------------------------------- /code/preprocessing/util_embeddings.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/preprocessing/util_embeddings.py -------------------------------------------------------------------------------- /code/training/training.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/training/training.py -------------------------------------------------------------------------------- /code/training/training_GB.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/training/training_GB.py -------------------------------------------------------------------------------- /code/training/utils/datautils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/training/utils/datautils.py -------------------------------------------------------------------------------- /code/training/utils/modules.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/training/utils/modules.py -------------------------------------------------------------------------------- /code/training/utils/train_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/code/training/utils/train_utils.py -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/environment.yml -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AlexanderKroll/ProSmith/HEAD/requirements.txt --------------------------------------------------------------------------------