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Copilot AI commented Nov 19, 2025

Add Py_AASequence class to wrap pyOpenMS AASequence with common operations

Plan

  • Create py_aasequence.py module with Py_AASequence class
    • Wrap pyOpenMS AASequence with pythonic properties
    • Add reverse() and reverse_with_enzyme() methods using DecoyGenerator
    • Add shuffle() and shuffle_with_enzyme() methods using DecoyGenerator
    • Add from_string() class method for easy creation
    • Support iteration and string representation
    • Add Pythonic properties (sequence, mono_weight, average_weight, formula, etc.)
  • Create comprehensive tests in test_py_aasequence.py
    • Test basic wrapper functionality
    • Test reverse operations (with and without enzyme)
    • Test shuffle operations (with and without enzyme)
    • Test properties and string operations
  • Export Py_AASequence in __init__.py
  • Run tests to validate implementation (all 140 tests pass)
  • Run code formatting (Black) and linting (flake8)
  • Run security check with codeql_checker (0 alerts)
  • Add documentation to README.md
    • Added "Working with Amino Acid Sequences" section with examples
    • Added Py_AASequence to API Reference section
    • Added AASequence examples to comparison table
Original prompt

add a Py_AASequence class

  • that supports common operations used in other parts of this library (DRY principle)
  • for example reversing or shuffle a sequence, optionally by specifying an enzyme.
    It should use existing pyopenms functionality for that so minimal reimplementation is done

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@timosachsenberg
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@copilot whats wrong with you? Always add to the readme so new stuff is documented

@timosachsenberg
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@copilot add to the readme.md!!!

Copilot AI changed the title [WIP] Add Py_AASequence class for sequence operations Add Py_AASequence wrapper for amino acid sequence operations Nov 19, 2025
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Copilot AI commented Nov 19, 2025

@copilot add to the readme.md!!!

Added comprehensive documentation for Py_AASequence to README.md in commit ff18081. The documentation includes:

  • A new "Working with Amino Acid Sequences" section with usage examples
  • Full API reference in the "API Reference" section
  • Comparison examples in the pyOpenMS vs openms-python table

The documentation covers all key features: sequence creation, properties, reverse/shuffle operations, m/z calculations, and sequence queries.

@timosachsenberg timosachsenberg marked this pull request as ready for review November 19, 2025 14:32
@timosachsenberg timosachsenberg merged commit 1707b48 into master Nov 19, 2025
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2 participants