├── .github └── workflows │ ├── publish_to_pypi.yml │ └── run_tests.yml ├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── padelpy ├── PaDEL-Descriptor │ ├── Descriptors.xls │ ├── PaDEL-Descriptor.jar │ ├── descriptors.xml │ ├── lib │ │ ├── ambit2-base-2.4.7-SNAPSHOT.jar │ │ ├── ambit2-core-2.4.7-SNAPSHOT.jar │ │ ├── ambit2-smarts-2.4.7-SNAPSHOT.jar │ │ ├── appframework-1.0.3.jar │ │ ├── cdk-1.4.15.jar │ │ ├── commons-cli-1.2.jar │ │ ├── guava-17.0.jar │ │ ├── jama.jar │ │ ├── jgrapht-0.6.0.jar │ │ ├── l2fprod-common-all.jar │ │ ├── libPaDEL-Descriptor.jar │ │ ├── libPaDEL-Jobs.jar │ │ ├── libPaDEL.jar │ │ ├── swing-worker-1.1.jar │ │ ├── vecmath1.2-1.14.jar │ │ └── xom-1.1.jar │ └── license │ │ ├── LICENSE.txt │ │ ├── README - CDK │ │ ├── lgpl-2.1.txt │ │ └── lgpl.license ├── __init__.py ├── functions.py ├── py.typed ├── version.py └── wrapper.py ├── pyproject.toml └── tests ├── aspirin_3d.sdf └── test_all.py /.github/workflows/publish_to_pypi.yml: 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