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3 changes: 2 additions & 1 deletion .gitignore
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@@ -1,3 +1,4 @@
.gitignore
/venv
/.pytest_cache
/.pytest_cache
__pycache__/
4 changes: 4 additions & 0 deletions .jules/bolt.md
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## 2024-05-23 - [Regex Pre-compilation in Loops]
**Learning:** Pre-compiling regular expressions (`re.compile`) at the module level provides a significant performance boost (measured ~1.8x speedup) when the regex is used inside a tight loop or a pandas `apply` function, compared to compiling it repeatedly or implicitly inside the loop. Vectorized string operations in Pandas are usually faster, but in complex logic cases (multiple prioritized regex groups + fallback logic), a simple pre-compiled regex with `apply` can sometimes be cleaner and sufficiently fast, or even faster if the vectorized approach requires multiple passes or expensive intermediate structures.
**Action:** Always check for regex usage in loops or `apply` calls. If found, refactor to use module-level pre-compiled patterns. When considering vectorization, benchmark against the optimized loop version, as the overhead of complex vectorization might outweigh the benefits for moderate dataset sizes.

## 2024-05-24 - [TextIOWrapper for Large File Uploads]
**Learning:** Using `io.TextIOWrapper` to wrap binary file streams (like `streamlit.UploadedFile` or `io.BytesIO`) is significantly more memory-efficient than `read().decode()` + `io.StringIO`. The latter creates two full copies of the data in memory (bytes and string) before parsing even begins. `TextIOWrapper` streams and buffers only what is needed.
**Action:** When handling large text-based file uploads (e.g., MGF, mzTab), always prefer `io.TextIOWrapper(file_buffer, encoding='utf-8')` over reading the full content. Ensure the downstream parser (like `pyteomics`) supports file-like objects.
6 changes: 3 additions & 3 deletions app.py
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Expand Up @@ -32,9 +32,9 @@ def run_streamlit_app():
# Process files only when both are uploaded
if mgf_file and mztab_file:
# Decode uploaded file contents (Streamlit files are bytes by default)
# Use StringIO to create file-like objects for pyteomics parsers
spectra = load_mgf(io.StringIO(mgf_file.read().decode('utf-8')))
psm_df = load_mztab(io.StringIO(mztab_file.read().decode('utf-8')))
# Use TextIOWrapper to wrap the file buffer to avoid reading into memory
spectra = load_mgf(io.TextIOWrapper(mgf_file, encoding='utf-8'))
psm_df = load_mztab(io.TextIOWrapper(mztab_file, encoding='utf-8'))

# Create mappings between PSMs and spectra
mapped = map_psms_to_spectra(spectra, psm_df)
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