├── .flake8 ├── .gitignore ├── .isort.cfg ├── LICENSE ├── README.md ├── description.txt ├── docs ├── Makefile ├── make.bat └── source │ ├── Installation.rst │ ├── conf.py │ ├── index.rst │ ├── reference │ └── index.rst │ ├── static │ └── logo.png │ └── templates │ └── authors.html ├── examples ├── branched_peptide.py ├── capped_peptide.py ├── cycle_peptide.py ├── list_biln.txt ├── list_helm.txt └── nnaa_peptide.py ├── pyproject.toml ├── requirements-dev.txt ├── requirements.txt ├── setup.py ├── src ├── __init__.py └── pyPept │ ├── __init__.py │ ├── biln │ ├── __init__.py │ ├── bits │ │ ├── __init__.py │ │ ├── abstractions.py │ │ └── defaults.py │ └── parser │ │ ├── __init__.py │ │ └── implementation.py │ ├── conformer.py │ ├── converter.py │ ├── data │ ├── __init__.py │ ├── details_monomers.csv │ ├── example_preProcessed_monomer.sdf │ ├── list_monomers.txt │ ├── matrix.txt │ ├── monomers.sdf │ └── total_SS.txt │ ├── interfaces │ ├── __init__.py │ ├── cli_BILN_validityChecker.py │ ├── map_monomers.py │ └── run_pyPept.py │ ├── molecule.py │ ├── monomerlib.py │ └── sequence.py └── tests ├── conformer_Test.py ├── converter_Test.py ├── molecule_Test.py ├── sequence_Test.py └── test.py /.flake8: -------------------------------------------------------------------------------- 1 | [flake8] 2 | max-line-length = 88 3 | extend-ignore = E203 -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Boehringer-Ingelheim/pyPept/HEAD/.gitignore -------------------------------------------------------------------------------- /.isort.cfg: -------------------------------------------------------------------------------- 1 | [settings] 2 | profile = black -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 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