diff --git a/libs/copairs_runner/.gitignore b/libs/copairs_runner/.gitignore new file mode 100644 index 0000000..9d01d76 --- /dev/null +++ b/libs/copairs_runner/.gitignore @@ -0,0 +1,9 @@ +input/ +output/ +.claude/settings.local.json +dist/ +*.egg-info/ +__pycache__/ +.pytest_cache/ +.ruff_cache/ +.DS_Store \ No newline at end of file diff --git a/libs/copairs_runner/CLAUDE.md b/libs/copairs_runner/CLAUDE.md new file mode 100644 index 0000000..3a5bcec --- /dev/null +++ b/libs/copairs_runner/CLAUDE.md @@ -0,0 +1,105 @@ +# CLAUDE.md + +This file provides guidance to Claude Code (claude.ai/code) when working with code in this repository. + +## Overview + +copairs_runner is a configurable Python script for running copairs analyses on cell painting data. It's part of a larger monorepo focused on morphological profiling and drug discovery through cellular imaging. + +**For usage, configuration, and examples, see [README.md](README.md).** + +## Development Context + +### Key Development Commands +```bash +# Lint and format (monorepo standard) +uvx ruff check src/copairs_runner/copairs_runner.py --fix +uvx ruff format src/copairs_runner/copairs_runner.py + +# Run tests (when implemented) +pytest tests/ + +# Test changes +export COPAIRS_DATA=. COPAIRS_OUTPUT=. +bash run_examples.sh +``` + +## Architecture Decisions + +### Package Design +- **src/copairs_runner/copairs_runner.py** maintains single-file logic with inline dependencies (PEP 723) +- Now packaged for easy installation via `uv add` +- Supports both standalone script execution and installed package usage +- Hydra-based configuration for flexibility without code changes + +### Key Design Patterns +1. **Fixed Output Pattern**: Always saves 3 files per analysis (ap_scores, map_results, map_plot) +2. **Dictionary-based Results**: `save_results()` takes a dict for easy extension +3. **Preprocessing Pipeline**: Each step is a method `_preprocess_{type}` for consistency +4. **Path Resolution**: Handles local files, URLs, and S3 uniformly via `resolve_path()` +5. **Nested Subdirectory Pattern**: For dependent workflows (e.g., LINCS), each analysis uses its own subdirectory within a shared parent to prevent Hydra runtime file overwrites while maintaining predictable relative paths + +## Monorepo Context + +This project follows monorepo standards: +- **uv** for package management (not Poetry) +- **ruff** for formatting/linting (run via `uvx`) +- **pytest** for testing (target >90% coverage) +- **numpy** documentation style +- Conventional commits + +### Current Limitations +- No test suite yet (priority for future work) +- Single-file design may need refactoring if complexity grows +- Fixed 3-file output pattern (by design for simplicity) + +## Implementation Guidelines + +### Adding New Preprocessing Steps +```python +def _preprocess_(self, df: pd.DataFrame, params: Dict[str, Any]) -> pd.DataFrame: + """One-line description. + + Must follow this exact signature. Access params via dict lookup. + Log the operation with: logger.info(f"Message: {result}") + """ + # Implementation + return df +``` + +Then update the docstring in `preprocess_data()` to document the new step. + +### Important Implementation Details + +1. **Lazy Loading vs Preprocessing**: + - `input.filter_query` uses SQL syntax (polars) - happens BEFORE loading + - `preprocessing.filter` uses pandas query syntax - happens AFTER loading + - This distinction is critical for large datasets + +2. **Error Handling**: + - Config validation happens in `_validate_config()` + - Missing required params raise `ValueError` with clear messages + - Use `params.get("key", default)` for optional parameters + +3. **Logging Patterns**: + - Always log row counts after filtering operations + - Log first 5 columns when loading data for verification + - Use `logger.info()` not print() + +### Testing Approach (when implemented) +- Unit test each preprocessing step independently +- Integration test full pipeline with small test data +- Test config validation edge cases +- Mock external data sources (URLs, S3) + +## Key Gotchas + +1. **Environment Variables**: Must be set before running if configs use `${oc.env:VAR}` +2. **Memory Usage**: Use lazy loading for large parquet files to avoid OOM +3. **Path Resolution**: All paths are relative to where you run the script, not the config file location +4. **Shared Directory Structure**: When creating dependent analyses (where one reads another's output), always use nested subdirectories (e.g., `shared/activity/` and `shared/consistency/`) to prevent Hydra runtime files from being overwritten between runs + +## Collaboration Guidelines + +- Never coauthor commits with Claude +- Always use `uv run python` instead of `python3` \ No newline at end of file diff --git a/libs/copairs_runner/CONTRIBUTING.md b/libs/copairs_runner/CONTRIBUTING.md new file mode 100644 index 0000000..09ce341 --- /dev/null +++ b/libs/copairs_runner/CONTRIBUTING.md @@ -0,0 +1,57 @@ +# Contributing to copairs_runner + +## Preprocessing Steps + +The preprocessing pipeline intentionally provides a minimal DSL to avoid recreating pandas/SQL in YAML. Before adding new steps, consider whether users should handle the transformation externally. + +**Important context**: Copairs analysis typically happens at the end of a morphological profiling pipeline. By this stage, your data should already be: +- Quality-controlled and normalized +- Aggregated to appropriate levels +- Filtered for relevant samples +- Properly annotated with metadata + +If you find yourself needing extensive preprocessing here, it likely indicates issues with your upstream pipeline. + +### Alternatives to New Steps + +1. **Lazy filtering** - For large parquet files, use polars' SQL syntax before loading: + ```yaml + data: + use_lazy_filter: true + filter_query: "Metadata_PlateType == 'TARGET2'" + ``` + +2. **External preprocessing** - Complex transformations belong in Python/SQL scripts, not YAML configs + +3. **Composition** - Combine existing steps rather than creating specialized ones + +### When to Add a Step + +Add a step only if it: +- Integrates with copairs-specific functionality (e.g., `apply_assign_reference`) +- Handles last-mile transformations specific to copairs analysis +- Requires runner context (resolved paths, metadata patterns) +- Has been requested by multiple users + +Remember: needing complex preprocessing at this stage often indicates upstream processing gaps. + +### Implementation + +```python +def _preprocess_(self, df: pd.DataFrame, params: Dict[str, Any]) -> pd.DataFrame: + """One-line description.""" + # Implementation + logger.info(f"Log what happened") + return df +``` + +Update the `preprocess_data()` docstring with parameters and add a usage example. + +### Design Constraints + +- Keep implementations under ~10 lines +- Single responsibility per step +- Clear parameter validation +- Informative error messages + +The goal is providing just enough convenience without creating a parallel data manipulation framework. Most preprocessing should happen before data reaches this runner. \ No newline at end of file diff --git a/libs/copairs_runner/README.md b/libs/copairs_runner/README.md new file mode 100644 index 0000000..91083ed --- /dev/null +++ b/libs/copairs_runner/README.md @@ -0,0 +1,181 @@ +# Copairs Runner + +YAML-driven runner for [copairs](https://github.com/broadinstitute/copairs). + +## Installation + +```bash +# Install as package +uv add "git+https://github.com/broadinstitute/monorepo.git@copairs-runner#subdirectory=libs/copairs_runner" +``` + +## Usage + +```bash +# Set environment variables if used in config +export COPAIRS_DATA=. COPAIRS_OUTPUT=. + +# As installed package +uv run copairs-runner --config-dir configs --config-name example_activity_lincs + +# Or run standalone script directly from GitHub (includes inline dependencies) +SCRIPT_URL="https://raw.githubusercontent.com/broadinstitute/monorepo/copairs-runner/libs/copairs_runner/src/copairs_runner/copairs_runner.py" +uv run $SCRIPT_URL --config-name example_activity_lincs + +# Override parameters +uv run copairs-runner --config-dir configs --config-name example_activity_lincs mean_average_precision.params.null_size=50000 +``` + +### Output Files + +Each analysis run generates exactly three files: +- `{name}_ap_scores.csv` - Individual average precision scores +- `{name}_map_results.csv` - Mean average precision with p-values +- `{name}_map_plot.png` - Scatter plot of mAP vs -log10(p-value) + +## Configuration + +### Path Resolution + +The runner uses Hydra's best practices for path handling: + +- **Input paths** are resolved using Hydra utilities, relative to the original working directory +- **Output paths** should use `${hydra:runtime.output_dir}` to save in Hydra's organized structure +- **URLs and S3 paths** are supported for data loading and metadata merging + +```yaml +# Example path configuration +input: + # Local file - relative to COPAIRS_DATA (defaults to current directory) + path: "${oc.env:COPAIRS_DATA,.}/input/data.csv" + + # URL - no changes needed + path: "https://example.com/data.parquet" + +output: + # Output directory and base name for all files + directory: "${hydra:runtime.output_dir}" + name: "activity" # Creates: activity_ap_scores.csv, activity_map_results.csv, activity_map_plot.png +``` + +### Hydra Output Directory + +The example configs demonstrate a project-based organization: + +1. **LINCS analyses** (dependent workflow): + ```yaml + # Activity analysis + hydra: + run: + dir: ${oc.env:COPAIRS_OUTPUT}/output/lincs/shared/activity + + # Consistency analysis + hydra: + run: + dir: ${oc.env:COPAIRS_OUTPUT}/output/lincs/shared/consistency + ``` + - **Important**: Each analysis uses a nested subdirectory (`activity/` and `consistency/`) + - This prevents Hydra runtime files from being overwritten between runs + - Consistency analysis can still reference activity results via `../activity/activity_map_results.csv` + - The shared parent directory maintains the dependency relationship + +2. **JUMP analyses** (independent runs): + ```yaml + hydra: + run: + dir: ${oc.env:COPAIRS_OUTPUT}/output/jump-target2/${now:%Y-%m-%d}/${now:%H-%M-%S} + ``` + - Used by `example_activity_jump_target2.yaml` + - Timestamped subdirectories preserve results from each run + - Better for experiments and parameter sweeps + +This creates a clean structure: +``` +output/ +├── lincs/ +│ └── shared/ # LINCS workflow parent directory +│ ├── activity/ # Activity analysis outputs +│ │ ├── .hydra/ # Hydra runtime files preserved +│ │ ├── activity_ap_scores.csv +│ │ ├── activity_map_results.csv +│ │ └── activity_map_plot.png +│ └── consistency/ # Consistency analysis outputs +│ ├── .hydra/ # Separate Hydra runtime files +│ ├── consistency_ap_scores.csv +│ ├── consistency_map_results.csv +│ └── consistency_map_plot.png +└── jump-target2/ + ├── 2024-01-10/ # JUMP experiment runs + │ └── 14-23-45/ + └── 2024-01-11/ + └── 09-15-30/ +``` + +All configs use `chdir: false` to stay in the original directory for easier debugging. + +```yaml +# Required sections +input: + path: "data.csv" # or .parquet, URLs, S3 paths + + # For large parquet files - filter BEFORE loading into memory: + # use_lazy_filter: true + # filter_query: "Metadata_PlateType == 'TARGET2'" # SQL syntax + # columns: ["Metadata_col1", "feature_1", "feature_2"] # optional + +# Optional sections +preprocessing: + steps: + # Standard filtering - happens AFTER data is loaded: + - type: filter + params: + query: "Metadata_dose > 0.1" # pandas query syntax + +average_precision: + params: + pos_sameby: ["Metadata_compound"] + pos_diffby: [] + neg_sameby: [] + neg_diffby: ["Metadata_compound"] + +output: + directory: "${hydra:runtime.output_dir}" + name: "analysis" # Base name for outputs + +mean_average_precision: + params: + sameby: ["Metadata_compound"] + null_size: 10000 # Typically 10000-100000 + threshold: 0.05 + seed: 0 +``` + +## Preprocessing Steps + +- `filter`: Filter rows with pandas query +- `dropna`: Remove rows with NaN +- `aggregate_replicates`: Median aggregation by group +- `merge_metadata`: Join external CSV +- `split_multilabel`: Split pipe-separated values +- See `copairs_runner.py` docstring for complete list + +## Examples + +- `configs/example_activity_lincs.yaml`: Phenotypic activity +- `configs/example_consistency_lincs.yaml`: Target consistency + +Run all examples: `./run_examples.sh` + +## Contributing + +See [CONTRIBUTING.md](CONTRIBUTING.md) for guidelines on adding preprocessing steps. + +### Example Output + +The runner generates scatter plots showing mean average precision (mAP) vs statistical significance: + +**Phenotypic Activity Assessment:** +![Activity Plot](examples/example_activity_plot.png) + +**Phenotypic Consistency (Target-based):** +![Consistency Plot](examples/example_consistency_plot.png) diff --git a/libs/copairs_runner/ROADMAP.md b/libs/copairs_runner/ROADMAP.md new file mode 100644 index 0000000..5c6a5eb --- /dev/null +++ b/libs/copairs_runner/ROADMAP.md @@ -0,0 +1,241 @@ +# Roadmap + +This document outlines potential future enhancements for copairs_runner. All items are medium priority. + +## How This Document Was Created + +This roadmap was generated through an AI-assisted process using Claude and Context7. The workflow involved: (1) reviewing the existing copairs_runner implementation to understand current Hydra usage patterns, (2) using Context7 to search and retrieve official Hydra documentation, (3) cross-referencing proposed features against actual Hydra documentation snippets to verify syntax and capabilities, and (4) organizing proposals based on technical feasibility and alignment with the project's single-file philosophy. While every effort was made to ensure accuracy by validating against official documentation, **caveat emptor** - implementations may still require adjustments based on specific Hydra versions and edge cases not covered in the documentation review. + +## Testing +- [ ] Single comprehensive integration test that exercises the full pipeline with sample data + +## Documentation +- [ ] More example configurations for common use cases (e.g., different compound libraries, plate types, assay variants) + +## Hydra Advanced Features + +### Dynamic Directory Naming +- [ ] Support for embedding configuration values in output directory paths + ```yaml + # Current behavior - all runs go to timestamped directories + hydra: + run: + dir: outputs/${now:%Y-%m-%d_%H-%M-%S} + + # Proposed - include analysis parameters in path + hydra: + run: + # If output.name = "activity" and dose parameter = 0.1 + # Creates: outputs/2024-01-15_10-30-45/activity_dose_0.1/ + dir: outputs/${now:%Y-%m-%d_%H-%M-%S}/${output.name}_dose_${dose:0} + ``` + **Example use case**: Running the same analysis with different dose thresholds would create: + - `outputs/2024-01-15_10-30-45/activity_dose_0.1/` + - `outputs/2024-01-15_10-30-45/activity_dose_0.5/` + - `outputs/2024-01-15_10-30-45/activity_dose_1.0/` + +- [ ] Support for `override_dirname` in multirun scenarios + ```yaml + # Running: python copairs_runner.py --multirun dose=0.1,0.5,1.0 + + hydra: + sweep: + dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S} + subdir: ${hydra.job.override_dirname} + + # Would create (based on actual Hydra behavior): + # multirun/2024-01-15/10-30-45/dose=0.1/ + # multirun/2024-01-15/10-30-45/dose=0.5/ + # multirun/2024-01-15/10-30-45/dose=1.0/ + ``` + +- [ ] Ability to exclude verbose parameters from directory names + ```yaml + hydra: + job: + config: + override_dirname: + exclude_keys: + - preprocessing.filter.params.query # Don't include long SQL in dirname + - input.path # Don't include full paths + + # Running: python copairs_runner.py --multirun batch_size=32 learning_rate=0.01,0.1 seed=1,2 + # Without exclude_keys: batch_size=32,learning_rate=0.01,seed=1/ + # With exclude_keys: batch_size=32,learning_rate=0.01/seed=1/ + ``` + +### Configuration Inheritance +- [ ] Support for base configurations that can be extended + ```yaml + # configs/base/standard_preprocessing.yaml + defaults: + - _self_ + + preprocessing: + steps: + - type: dropna + params: + subset: ["Metadata_compound"] + - type: remove_nan_features + params: + threshold: 0.95 + + average_precision: + params: + pos_sameby: ["Metadata_compound"] + pos_diffby: [] + neg_sameby: [] + neg_diffby: ["Metadata_compound"] + + # configs/experiment_dose_response.yaml + defaults: + - base/standard_preprocessing # Inherit all preprocessing steps + - _self_ + + # Add experiment-specific steps + preprocessing: + steps: + - type: filter # This gets ADDED to inherited steps + params: + query: "Metadata_dose > 0.1" + + # Override specific inherited values + average_precision: + params: + pos_sameby: ["Metadata_compound", "Metadata_dose"] # Override inherited value + ``` + **Real-world example**: You have 10 experiments using the same preprocessing but different filters. Instead of copying the same 50 lines of preprocessing config, you inherit from a base and only specify what's different. + +### Other Enhancements +- [ ] Custom OmegaConf resolvers for complex path resolution + ```python + # In copairs_runner.py: + def resolve_data_path(path: str, *, _parent_) -> str: + """Custom resolver to find data files with fallbacks""" + # Check multiple locations in order + for base in [os.getcwd(), os.environ.get("COPAIRS_DATA", ""), "~/copairs_data"]: + full_path = os.path.join(base, path) + if os.path.exists(full_path): + return full_path + raise ValueError(f"Data file not found: {path}") + + OmegaConf.register_new_resolver("data_path", resolve_data_path) + + # Then in config: + input: + path: "${data_path:plates/2024/plate001.parquet}" + ``` + +- [ ] Structured configs for better validation and IDE support + ```python + # Instead of dict-based configs that can have typos + from dataclasses import dataclass + from typing import Optional, List + + @dataclass + class PreprocessingFilter: + query: str + validate: bool = True # Would validate query syntax + + # This would catch typos at config load time, not runtime + # IDE would autocomplete field names + ``` + +- [ ] Native multirun support for parameter sweeps + ```bash + # Current - must run multiple times manually + python copairs_runner.py preprocessing.filter.params.query="dose > 0.1" + python copairs_runner.py preprocessing.filter.params.query="dose > 0.5" + python copairs_runner.py preprocessing.filter.params.query="dose > 1.0" + + # Proposed - single command + python copairs_runner.py --multirun \ + preprocessing.filter.params.query='dose > 0.1','dose > 0.5','dose > 1.0' \ + mean_average_precision.params.null_size=10000,50000,100000 + # Would run 3 x 3 = 9 combinations automatically + ``` + +- [ ] Better integration with Hydra's working directory utilities + ```python + # Current - paths can be confusing + # Proposed - always resolve paths correctly regardless of working directory + from hydra.utils import to_absolute_path, get_original_cwd + + # In config: + preprocessing: + steps: + - type: merge_metadata + params: + # This would work whether hydra.job.chdir is true or false + path: "${hydra:runtime.cwd}/metadata/compounds.csv" + ``` + +## Error Handling & Robustness +- [ ] Graceful handling of memory errors for large datasets + ```python + # Current - crashes with OOM + # Proposed - catch and provide helpful message + try: + df = pd.read_parquet(path) + except MemoryError: + logger.error(f"Out of memory loading {path} ({size_mb}MB)") + logger.error("Try: 1) Use lazy loading (use_lazy_filter: true)") + logger.error(" 2) Filter columns (columns: [...])") + logger.error(" 3) Use a machine with more RAM") + sys.exit(1) + ``` + +- [ ] Resume capability for interrupted runs + ```yaml + # If analysis is interrupted after AP but before mAP + # Currently: must restart from beginning + # Proposed: detect existing outputs and resume + + output: + resume: true # Skip completed steps + + # Log output: + # [INFO] Found existing activity_ap_scores.csv, skipping average_precision step + # [INFO] Resuming from mean_average_precision step + ``` + +- [ ] Validation of output files before marking complete + ```python + # Ensure outputs are valid before considering step complete + # - CSV files have expected columns + # - No empty files + # - PNG files are valid images + ``` + +- [ ] Better error messages with suggested fixes + ```python + # Current: KeyError: 'Metadata_compound' + # Proposed: + ValueError: Column 'Metadata_compound' not found in data. + Available metadata columns: ['Metadata_Plate', 'Metadata_Well', 'Metadata_Site'] + + Suggestions: + 1. Check your column name spelling + 2. If using lazy loading, ensure column is in 'columns' list + 3. Run with --cfg job to see full configuration + ``` + +## Completed +- ✅ Basic Hydra integration +- ✅ Support for URLs and S3 paths +- ✅ Lazy loading for large parquet files +- ✅ Comprehensive preprocessing pipeline +- ✅ Fixed output pattern (3 files per analysis) + +## Design Principles + +When implementing new features: +1. Maintain single-file simplicity where possible +2. Follow monorepo standards (uv, ruff, pytest) +3. Preserve backward compatibility +4. Document all new preprocessing steps +5. Add examples for new features + +## Contributing + +See [CONTRIBUTING.md](CONTRIBUTING.md) for guidelines on implementing items from this roadmap. \ No newline at end of file diff --git a/libs/copairs_runner/configs/example_activity_jump_cpcnn.yaml b/libs/copairs_runner/configs/example_activity_jump_cpcnn.yaml new file mode 100644 index 0000000..93fb808 --- /dev/null +++ b/libs/copairs_runner/configs/example_activity_jump_cpcnn.yaml @@ -0,0 +1,53 @@ +hydra: + run: + dir: ${oc.env:COPAIRS_OUTPUT,.}/output/jump-cpcnn/shared/activity + job: + chdir: false # Stay in original working directory for clarity + +input: + path: "https://cellpainting-gallery.s3.amazonaws.com/cpg0042-chandrasekaran-jump/source_all/workspace/profiles_assembled/compound_DL_CPCNN/v1.0/profiles_dropna_var_mad_int_featselect.parquet" + use_lazy_filter: true + filter_query: "Metadata_Source = 'source_2' AND Metadata_JCP2022 NOT IN ('JCP2022_012818', 'JCP2022_050797', 'JCP2022_064022', 'JCP2022_035095', 'JCP2022_046054', 'JCP2022_025848', 'JCP2022_037716', 'JCP2022_085227', 'JCP2022_805264', 'JCP2022_915132')" + columns: ["Metadata_Source", "Metadata_Plate", "Metadata_JCP2022", "Metadata_PlateType", "Metadata_pert_type", "Metadata_Well", "X_1", "X_2", "X_3"] + +preprocessing: + steps: + - type: filter + params: + query: "Metadata_PlateType == 'TARGET2'" + + # Remove features with NaN values + - type: remove_nan_features + params: {} + + # Add negative control indicator column + - type: add_column + params: + query: "Metadata_pert_type == 'negcon'" + column: "Metadata_negcon" + + # Force negcons not to have activity calculated + - type: apply_assign_reference + params: + condition: "Metadata_negcon" + reference_col: "Metadata_reference_index" + default_value: -1 + +average_precision: + params: + pos_sameby: ["Metadata_JCP2022", "Metadata_reference_index"] + pos_diffby: [] + neg_sameby: ["Metadata_Plate"] + neg_diffby: ["Metadata_negcon"] + batch_size: 1000 + +mean_average_precision: + params: + sameby: ["Metadata_JCP2022"] + null_size: 10000 + threshold: 0.1 + seed: 12527 + +output: + directory: "${hydra:runtime.output_dir}" + name: "activity" \ No newline at end of file diff --git a/libs/copairs_runner/configs/example_activity_jump_target2.yaml b/libs/copairs_runner/configs/example_activity_jump_target2.yaml new file mode 100644 index 0000000..a9f6141 --- /dev/null +++ b/libs/copairs_runner/configs/example_activity_jump_target2.yaml @@ -0,0 +1,78 @@ +hydra: + run: + # Project-specific directory with timestamps for independent JUMP analyses + dir: ${oc.env:COPAIRS_OUTPUT,.}/output/jump-target2/${now:%Y-%m-%d}/${now:%H-%M-%S} + job: + chdir: false # Stay in original working directory for clarity + +input: + path: "https://cellpainting-gallery.s3.amazonaws.com/cpg0016-jump-assembled/source_all/workspace/profiles_assembled/COMPOUND/v1.0/profiles_var_mad_int_featselect_harmony.parquet" + use_lazy_filter: true + filter_query: "(Metadata_Source == 'source_2')" + columns: ["Metadata_Source", "Metadata_Plate", "Metadata_JCP2022", "Metadata_Well", "X_1", "X_2", "X_3"] + +# Example of modular preprocessing - these sections are processed in alphabetical order +# You can have multiple preprocessing_* sections for better modularity + +preprocessing_01_metadata: + steps: + # Merge plate metadata + - type: merge_metadata + params: + source: "https://raw.githubusercontent.com/jump-cellpainting/datasets/refs/tags/v0.11.1/metadata/plate.csv.gz" + # source: "../../../../datasets/metadata/plate.csv.gz" + on_columns: ["Metadata_Source", "Metadata_Plate"] + how: "inner" + + # Merge compound metadata + - type: merge_metadata + params: + source: "https://raw.githubusercontent.com/jump-cellpainting/datasets/refs/tags/v0.11.1/metadata/compound.csv.gz" + # source: "../../../../datasets/metadata/compound.csv.gz" + on_columns: ["Metadata_JCP2022"] + how: "inner" + +preprocessing_02_filters: + steps: + # Filter for TARGET2 plates + - type: filter + params: + query: "Metadata_PlateType == 'TARGET2'" + + # Remove features with NaN values + - type: remove_nan_features + params: {} + +preprocessing_03_features: + steps: + # Add negative control indicator column + - type: add_column + params: + query: "Metadata_JCP2022 == 'JCP2022_033924'" + column: "Metadata_negcon" + + # Force negcons not to have activity calculated + - type: apply_assign_reference + params: + condition: "Metadata_negcon" + reference_col: "Metadata_reference_index" + default_value: -1 + +average_precision: + params: + pos_sameby: ["Metadata_JCP2022"] + pos_diffby: [] + neg_sameby: ["Metadata_Plate"] + neg_diffby: ["Metadata_negcon"] + batch_size: 20000 + +mean_average_precision: + params: + sameby: ["Metadata_JCP2022"] + null_size: 100000 + threshold: 0.1 + seed: 12527 + +output: + directory: "${hydra:runtime.output_dir}" + name: "activity" \ No newline at end of file diff --git a/libs/copairs_runner/configs/example_activity_lincs.yaml b/libs/copairs_runner/configs/example_activity_lincs.yaml new file mode 100644 index 0000000..2c3eb0a --- /dev/null +++ b/libs/copairs_runner/configs/example_activity_lincs.yaml @@ -0,0 +1,39 @@ +hydra: + run: + # Project-specific shared directory for LINCS analyses + # IMPORTANT: The nested 'activity' subdirectory prevents overwriting Hydra runtime files + # when running the consistency analysis. Without this, both analyses would write to + # the same directory, causing the second run to overwrite .hydra/ files from the first. + dir: ${oc.env:COPAIRS_OUTPUT,.}/output/lincs/shared/activity + job: + chdir: false # Stay in original working directory for clarity + +input: + path: "${oc.env:COPAIRS_DATA,.}/input/2016_04_01_a549_48hr_batch1_plateSQ00014812.csv" + +preprocessing: + steps: # Force negcons not to have activity calculated + - type: apply_assign_reference + params: + condition: "Metadata_broad_sample == 'DMSO'" + reference_col: "Metadata_reference_index" + default_value: -1 + +average_precision: + params: + pos_sameby: ["Metadata_broad_sample", "Metadata_reference_index"] + pos_diffby: [] + + neg_sameby: [] + neg_diffby: ["Metadata_broad_sample", "Metadata_reference_index"] + +mean_average_precision: + params: + sameby: ["Metadata_broad_sample"] + null_size: 1000000 + threshold: 0.05 + seed: 0 + +output: + directory: "${hydra:runtime.output_dir}" + name: "activity" \ No newline at end of file diff --git a/libs/copairs_runner/configs/example_consistency_jump_cpcnn.yaml b/libs/copairs_runner/configs/example_consistency_jump_cpcnn.yaml new file mode 100644 index 0000000..a308414 --- /dev/null +++ b/libs/copairs_runner/configs/example_consistency_jump_cpcnn.yaml @@ -0,0 +1,50 @@ +hydra: + run: + dir: ${oc.env:COPAIRS_OUTPUT,.}/output/jump-cpcnn/shared/consistency + job: + chdir: false # Stay in original working directory for clarity + +input: + path: "https://cellpainting-gallery.s3.amazonaws.com/cpg0042-chandrasekaran-jump/source_all/workspace/profiles_assembled/compound_DL_CPCNN/v1.0/profiles_dropna_var_mad_int_featselect.parquet" + use_lazy_filter: true + filter_query: "Metadata_Source = 'source_2' AND Metadata_JCP2022 NOT IN ('JCP2022_012818', 'JCP2022_050797', 'JCP2022_064022', 'JCP2022_035095', 'JCP2022_046054', 'JCP2022_025848', 'JCP2022_037716', 'JCP2022_085227', 'JCP2022_805264', 'JCP2022_915132')" + columns: ["Metadata_Source", "Metadata_Plate", "Metadata_JCP2022", "Metadata_PlateType", "Metadata_pert_type", "Metadata_Well", "X_1", "X_2", "X_3"] + +preprocessing: + steps: + - type: filter + params: + query: "Metadata_PlateType == 'TARGET2'" + + # Filter to only active compounds based on activity analysis + - type: filter_active + params: + activity_file: "${hydra:runtime.output_dir}/../activity/activity_map_results.csv" + on_columns: "Metadata_JCP2022" + + # Aggregate replicates by taking median of features (as done in notebook) + - type: aggregate_replicates + params: + groupby: ["Metadata_JCP2022", "Metadata_Plate"] + +average_precision: + params: + # Positive pairs: compounds sharing the same target + pos_sameby: ["Metadata_Plate"] + pos_diffby: [] + + # Negative pairs: compounds with different targets + neg_sameby: [] + neg_diffby: ["Metadata_Plate"] + + +mean_average_precision: + params: + sameby: ["Metadata_Plate"] # Group by target + null_size: 10000 # As used in notebook + threshold: 0.05 + seed: 0 # As used in notebook + +output: + directory: "${hydra:runtime.output_dir}" + name: "consistency" \ No newline at end of file diff --git a/libs/copairs_runner/configs/example_consistency_lincs.yaml b/libs/copairs_runner/configs/example_consistency_lincs.yaml new file mode 100644 index 0000000..6b76c1b --- /dev/null +++ b/libs/copairs_runner/configs/example_consistency_lincs.yaml @@ -0,0 +1,64 @@ +hydra: + run: + # Using same project-specific directory to read outputs from activity analysis + # IMPORTANT: The nested 'consistency' subdirectory prevents overwriting Hydra runtime + # files from the activity analysis. The '../activity/' relative path allows access + # to activity outputs while maintaining separate Hydra runtime environments. + dir: ${oc.env:COPAIRS_OUTPUT,.}/output/lincs/shared/consistency + job: + chdir: false # Stay in original working directory for clarity + +input: + path: "${oc.env:COPAIRS_DATA,.}/input/2016_04_01_a549_48hr_batch1_plateSQ00014812.csv" + +preprocessing: + steps: + # Filter to only active compounds based on activity analysis + # Note: The '../activity/' path works because of the nested subdirectory structure + - type: filter_active + params: + activity_file: "${hydra:runtime.output_dir}/../activity/activity_map_results.csv" + on_columns: "Metadata_broad_sample" + + # Remove rows with missing targets (implicit in notebook via query) + - type: dropna + params: + columns: ["Metadata_target"] + + # Aggregate replicates by taking median of features (as done in notebook) + - type: aggregate_replicates + params: + groupby: ["Metadata_broad_sample", "Metadata_target"] + + # Split the pipe-separated target values into lists for multilabel analysis + - type: split_multilabel + params: + column: "Metadata_target" + separator: "|" + +average_precision: + # Use multilabel since compounds have multiple targets (separated by |) + multilabel: true + + params: + # Positive pairs: compounds sharing the same target + pos_sameby: ["Metadata_target"] + pos_diffby: [] + + # Negative pairs: compounds with different targets + neg_sameby: [] + neg_diffby: ["Metadata_target"] + + # For multilabel analysis, specify the column + multilabel_col: "Metadata_target" + +mean_average_precision: + params: + sameby: ["Metadata_target"] # Group by target + null_size: 1000000 # As used in notebook + threshold: 0.05 + seed: 0 # As used in notebook + +output: + directory: "${hydra:runtime.output_dir}" + name: "consistency" \ No newline at end of file diff --git a/libs/copairs_runner/examples/example_activity_plot.png b/libs/copairs_runner/examples/example_activity_plot.png new file mode 100644 index 0000000..ba61de5 Binary files /dev/null and b/libs/copairs_runner/examples/example_activity_plot.png differ diff --git a/libs/copairs_runner/examples/example_consistency_plot.png b/libs/copairs_runner/examples/example_consistency_plot.png new file mode 100644 index 0000000..bed1dfe Binary files /dev/null and b/libs/copairs_runner/examples/example_consistency_plot.png differ diff --git a/libs/copairs_runner/examples/phenotypic_activity_target2_plot.png b/libs/copairs_runner/examples/phenotypic_activity_target2_plot.png new file mode 100644 index 0000000..85b4f87 Binary files /dev/null and b/libs/copairs_runner/examples/phenotypic_activity_target2_plot.png differ diff --git a/libs/copairs_runner/pyproject.toml b/libs/copairs_runner/pyproject.toml new file mode 100644 index 0000000..f064424 --- /dev/null +++ b/libs/copairs_runner/pyproject.toml @@ -0,0 +1,44 @@ +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" + +[project] +name = "copairs-runner" +description = "Configurable runner for copairs analyses on cell painting data" +dynamic = ["version"] +readme = "README.md" +requires-python = ">=3.8" +# Dependencies must be kept in sync with PEP 723 inline deps in src/copairs_runner/copairs_runner.py +dependencies = [ + "pandas", + "numpy", + "copairs @ git+https://github.com/cytomining/copairs.git@normalizedAP", + "omegaconf", + "hydra-core", + "pyarrow", + "matplotlib", + "seaborn", + "polars", +] + +[project.scripts] +copairs-runner = "copairs_runner.copairs_runner:main" + +[tool.hatch.version] +path = "src/copairs_runner/__init__.py" + +[tool.hatch.build.targets.wheel] +packages = ["src/copairs_runner"] + +[tool.hatch.metadata] +allow-direct-references = true + +[tool.ruff.lint] +# 1. Enable flake8-bugbear (`B`) rules, in addition to the defaults. +select = ["E4", "E7", "E9", "F", "B"] + +# 2. Avoid enforcing line-length violations (`E501`) +ignore = ["E501"] + +# 3. Avoid trying to fix flake8-bugbear (`B`) violations. +unfixable = ["B"] \ No newline at end of file diff --git a/libs/copairs_runner/run_examples.sh b/libs/copairs_runner/run_examples.sh new file mode 100755 index 0000000..87e8222 --- /dev/null +++ b/libs/copairs_runner/run_examples.sh @@ -0,0 +1,83 @@ +#!/bin/bash +set -e # Exit on any failure +# Run copairs examples using the runner +# +# This script demonstrates: +# 1. LINCS workflow: activity analysis → consistency analysis (shared directory) +# 2. JUMP analysis: independent run with timestamped output +# +# Output structure: +# output/ +# ├── lincs/shared/ # LINCS workflow outputs +# └── jump-target2/ # JUMP experiment outputs (timestamped) + +# Create directories if they don't exist +mkdir -p input + +# Download the data file if it doesn't exist +DATA_FILE="input/2016_04_01_a549_48hr_batch1_plateSQ00014812.csv" +if [ ! -f "$DATA_FILE" ]; then + echo "Downloading data file..." + COMMIT="da8ae6a3bc103346095d61b4ee02f08fc85a5d98" + PLATE="SQ00014812" + URL="https://media.githubusercontent.com/media/broadinstitute/lincs-cell-painting/${COMMIT}/profiles/2016_04_01_a549_48hr_batch1/${PLATE}/${PLATE}_normalized_feature_select.csv.gz" + + # Download and decompress + wget -O "${DATA_FILE}.gz" "$URL" + gunzip "${DATA_FILE}.gz" + echo "Data file downloaded successfully!" +else + echo "Data file already exists, skipping download." +fi + +echo -e "\nSetting environment variables..." +export COPAIRS_DATA=. +export COPAIRS_OUTPUT=. + +echo -e "\nRunning LINCS workflow..." +echo "1. Phenotypic activity analysis..." +uv run src/copairs_runner/copairs_runner.py --config-dir configs --config-name example_activity_lincs + +# Check LINCS activity outputs exist +test -f output/lincs/shared/activity/activity_ap_scores.csv && echo " ✓ activity_ap_scores.csv" +test -f output/lincs/shared/activity/activity_map_results.csv && echo " ✓ activity_map_results.csv" +test -f output/lincs/shared/activity/activity_map_plot.png && echo " ✓ activity_map_plot.png" + +# Quick data check - CSV should have more than header row +[ $(wc -l < output/lincs/shared/activity/activity_ap_scores.csv) -gt 1 ] && echo " ✓ AP scores has data" + +# Store a hash of full results for drift detection +AP_HASH=$(tail -n +2 output/lincs/shared/activity/activity_ap_scores.csv | md5sum | cut -c1-8) +echo " Activity hash: $AP_HASH" + +# Validate against expected hash +[ "$AP_HASH" = "c5c5a06a" ] || echo " WARNING: Output changed! Expected: c5c5a06a, got: $AP_HASH" + +echo -e "\n2. Phenotypic consistency analysis (depends on activity results)..." +uv run src/copairs_runner/copairs_runner.py --config-dir configs --config-name example_consistency_lincs + +# Check consistency outputs +test -f output/lincs/shared/consistency/consistency_ap_scores.csv && echo " ✓ consistency_ap_scores.csv" +test -f output/lincs/shared/consistency/consistency_map_results.csv && echo " ✓ consistency_map_results.csv" +test -f output/lincs/shared/consistency/consistency_map_plot.png && echo " ✓ consistency_map_plot.png" + +# Check consistency hash +CONS_HASH=$(tail -n +2 output/lincs/shared/consistency/consistency_ap_scores.csv | md5sum | cut -c1-8) +echo " Consistency hash: $CONS_HASH" +[ "$CONS_HASH" = "ee5ff2b3" ] || echo " WARNING: Output changed! Expected: ee5ff2b3, got: $CONS_HASH" + +echo -e "\nRunning JUMP-CP analysis..." +echo "Note: This will download data from S3 on first run" +uv run src/copairs_runner/copairs_runner.py --config-dir configs --config-name example_activity_jump_target2 + +# Check JUMP outputs (find the timestamped directory) +JUMP_DIR=$(ls -td output/jump-target2/*/*/ 2>/dev/null | head -1) +if [ -n "$JUMP_DIR" ]; then + test -f "${JUMP_DIR}activity_ap_scores.csv" && echo " ✓ activity_ap_scores.csv" + test -f "${JUMP_DIR}activity_map_results.csv" && echo " ✓ activity_map_results.csv" + test -f "${JUMP_DIR}activity_map_plot.png" && echo " ✓ activity_map_plot.png" +fi + +echo -e "\nOutput directories:" +echo "- output/lincs/shared/ # LINCS workflow results" +echo "- output/jump-target2/ # JUMP timestamped results" diff --git a/libs/copairs_runner/src/copairs_runner/__init__.py b/libs/copairs_runner/src/copairs_runner/__init__.py new file mode 100644 index 0000000..8eb8dba --- /dev/null +++ b/libs/copairs_runner/src/copairs_runner/__init__.py @@ -0,0 +1,6 @@ +"""Configurable runner for copairs analyses on cell painting data.""" + +from copairs_runner.copairs_runner import CopairsRunner, main + +__version__ = "0.1.0" +__all__ = ["CopairsRunner", "main"] diff --git a/libs/copairs_runner/src/copairs_runner/copairs_runner.py b/libs/copairs_runner/src/copairs_runner/copairs_runner.py new file mode 100644 index 0000000..908e480 --- /dev/null +++ b/libs/copairs_runner/src/copairs_runner/copairs_runner.py @@ -0,0 +1,742 @@ +# /// script +# requires-python = ">=3.8" +# dependencies = [ +# "pandas", +# "numpy", +# "copairs @ git+https://github.com/cytomining/copairs.git@normalizedAP", +# "omegaconf", +# "hydra-core", +# "pyarrow", +# "matplotlib", +# "seaborn", +# "polars", +# "duckdb", +# ] +# /// +# NOTE: Keep dependencies in sync with pyproject.toml + +"""Generic runner for copairs analyses with configuration support.""" + +import logging +from typing import Any, Dict, Union +from pathlib import Path + +import hydra +from hydra.utils import to_absolute_path +from omegaconf import DictConfig, OmegaConf +import numpy as np +import pandas as pd +import seaborn as sns +import matplotlib.pyplot as plt +import duckdb + +from copairs import map +from copairs.matching import assign_reference_index + +logger = logging.getLogger(__name__) + + +class CopairsRunner: + """YAML-driven runner for copairs analyses. + + Usage: python copairs_runner.py --config-name= + + Key features: + - Lazy filtering for large parquet files (SQL syntax, before loading) + - Standard preprocessing pipeline (pandas syntax, after loading) + - All config parameters passed through to copairs functions + - Automatic mAP vs -log10(p-value) plotting + - Support for CSV or Parquet output formats + + See configs/ directory for examples. + """ + + def __init__(self, config: DictConfig): + """Initialize runner with Hydra configuration. + + Parameters + ---------- + config : DictConfig + Hydra configuration object + """ + self.config = config + self._validate_config() + + def _validate_config(self): + """Validate configuration paths and settings.""" + # Check output configuration + output_config = self.config.get("output", {}) + if not output_config: + raise ValueError("output section must be configured") + + if "directory" not in output_config: + raise ValueError("output.directory must be configured") + + if "name" not in output_config: + raise ValueError("output.name must be configured") + + def resolve_path(self, path_str: Union[str, Path]) -> Union[str, Path]: + """Resolve path using Hydra utilities for consistent path handling. + + Parameters + ---------- + path_str : str or Path + Path string from configuration + + Returns + ------- + str or Path + URL strings are returned as-is, local paths resolved via Hydra utilities + """ + # Already a Path object + if isinstance(path_str, Path): + return path_str + + # URLs and S3 paths stay as strings + if isinstance(path_str, str) and path_str.startswith( + ("http://", "https://", "s3://") + ): + return path_str + + # Use Hydra's path resolution for local paths + return Path(to_absolute_path(str(path_str))) + + def load_data(self) -> pd.DataFrame: + """Load data from configured path. + + Returns + ------- + pd.DataFrame + Loaded dataframe + """ + input_config = self.config["input"] + path = self.resolve_path(input_config["path"]) + logger.info(f"Loading data from {path}") + + # Check file extension (works for both Path objects and URL strings) + path_str = str(path) + + columns = input_config.get("columns", None) + use_lazy = input_config.get("use_lazy_filter", False) + filter_query = input_config.get("filter_query", None) + + if path_str.endswith(".parquet") and use_lazy and filter_query: + # Use polars for lazy filtering + import polars as pl + + logger.info(f"Using lazy filter: {filter_query}") + + # Lazy load with polars + lazy_df = pl.scan_parquet(path) + + # Apply filter + lazy_df = lazy_df.filter(pl.sql_expr(filter_query)) + + # Select columns if specified + if columns: + lazy_df = lazy_df.select(columns) + + # Collect and convert to pandas + df = lazy_df.collect().to_pandas() + + # Log column information + metadata_cols = [col for col in df.columns if col.startswith("Metadata_")] + feature_cols = [ + col for col in df.columns if not col.startswith("Metadata_") + ] + + logger.info( + f"Loaded {len(df)} rows after filtering with {len(df.columns)} columns" + ) + logger.info(f" Metadata columns (first 5): {metadata_cols[:5]}") + logger.info(f" Feature columns (first 5): {feature_cols[:5]}") + + elif path_str.endswith(".parquet"): + df = pd.read_parquet(path, columns=columns) + else: + df = pd.read_csv(path, usecols=columns) + + if not use_lazy or not filter_query: + logger.info(f"Loaded {len(df)} rows with {len(df.columns)} columns") + + return df + + def run(self) -> Dict[str, Any]: + """Run the complete analysis pipeline. + + Returns + ------- + dict + Dictionary containing all analysis outputs + """ + logger.info("Starting copairs analysis") + + # 1. Load and preprocess data + df = self.load_data() + df = self.preprocess_data(df) + + # 2. Extract metadata and features + metadata = df.filter(regex="^Metadata") + feature_cols = [col for col in df.columns if not col.startswith("Metadata")] + features = df[feature_cols].values + logger.info( + f"Extracted {metadata.shape[1]} metadata columns and {features.shape[1]} features" + ) + + # 3. Run analyses + ap_results = self.run_average_precision(metadata, features) + map_results = self.run_mean_average_precision(ap_results) + + # 4. Collect all outputs + outputs = { + "ap_scores": ap_results, + "map_results": map_results, + } + + # 5. Create plot if mAP results exist + if "mean_average_precision" in map_results.columns: + # Get threshold from config if available, default to 0.05 + threshold = 0.05 + if "mean_average_precision" in self.config: + map_params = self.config["mean_average_precision"].get("params", {}) + threshold = map_params.get("threshold", 0.05) + outputs["map_plot"] = self.create_map_plot(map_results, threshold) + + # 6. Save everything + output_config = self.config["output"] + self.save_results(outputs, output_config["name"]) + + logger.info("Analysis complete") + return outputs + + def run_average_precision( + self, metadata: pd.DataFrame, features: np.ndarray + ) -> pd.DataFrame: + """Run average precision calculation. + + Parameters + ---------- + metadata : pd.DataFrame + Metadata dataframe + features : np.ndarray + Feature array + + Returns + ------- + pd.DataFrame + Average precision results + """ + ap_config = self.config["average_precision"] + # Convert OmegaConf to regular dict to avoid ListConfig issues + params = OmegaConf.to_container(ap_config["params"], resolve=True) + + # Check if multilabel + if ap_config.get("multilabel", False): + logger.info("Running multilabel average precision") + results = map.multilabel.average_precision(metadata, features, **params) + else: + logger.info("Running average precision") + results = map.average_precision(metadata, features, **params) + + return results + + def run_mean_average_precision(self, ap_results: pd.DataFrame) -> pd.DataFrame: + """Run mean average precision if configured. + + Parameters + ---------- + ap_results : pd.DataFrame + Average precision results + + Returns + ------- + pd.DataFrame + Mean average precision results with p-values + """ + if "mean_average_precision" not in self.config: + return ap_results + + map_config = self.config["mean_average_precision"] + # Convert OmegaConf to regular dict to avoid ListConfig issues + params = OmegaConf.to_container(map_config["params"], resolve=True) + + logger.info("Running mean average precision") + map_results = map.mean_average_precision(ap_results, **params) + + # Add -log10(p-value) column if not present + if "corrected_p_value" in map_results.columns: + map_results["-log10(p-value)"] = -map_results["corrected_p_value"].apply( + np.log10 + ) + + return map_results + + def save_results(self, outputs: Dict[str, Any], name: str) -> None: + """Save all outputs with consistent naming: {name}_{key}.{ext} + + Parameters + ---------- + outputs : dict + Dictionary with string keys and DataFrame/Figure values + name : str + Base name for all output files + """ + output_config = self.config["output"] + output_dir = self.resolve_path(output_config["directory"]) + output_dir.mkdir(parents=True, exist_ok=True) + + # Get format preference (defaults to csv for backwards compatibility) + output_format = output_config.get("format", "csv").lower() + if output_format not in ["csv", "parquet"]: + logger.warning( + f"Unknown output format '{output_format}', defaulting to csv" + ) + output_format = "csv" + + for key, value in outputs.items(): + if isinstance(value, pd.DataFrame): + if output_format == "parquet": + path = output_dir / f"{name}_{key}.parquet" + value.to_parquet(path, index=False) + else: + path = output_dir / f"{name}_{key}.csv" + value.to_csv(path, index=False) + logger.info(f"Saved {key} to {path}") + + elif isinstance(value, plt.Figure): + path = output_dir / f"{name}_{key}.png" + value.savefig(path, dpi=100, bbox_inches="tight") + plt.close(value) + logger.info(f"Saved {key} to {path}") + + def create_map_plot( + self, map_results: pd.DataFrame, threshold: float = 0.05 + ) -> plt.Figure: + """Create scatter plot of mean average precision vs -log10(p-value). + + Parameters + ---------- + map_results : pd.DataFrame + Results from mean_average_precision containing 'mean_average_precision', + 'corrected_p_value', and 'below_corrected_p' columns + threshold : float, optional + P-value threshold for significance line, by default 0.05 + + Returns + ------- + plt.Figure + The matplotlib figure object + """ + # Fixed settings for consistency + sns.set_style("whitegrid", {"axes.grid": False}) + fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(14, 6), dpi=100) + + # Calculate percentage of significant results + significant_ratio = map_results["below_corrected_p"].mean() + + # Fixed color scheme + colors = map_results["below_corrected_p"].map( + {True: "#2166ac", False: "#969696"} + ) + + # Left plot: mean_average_precision + ax1.scatter( + data=map_results, + x="mean_average_precision", + y="-log10(p-value)", + c=colors, + s=40, + alpha=0.6, + edgecolors="none", + ) + + # Right plot: mean_normalized_average_precision + # Handle negative values by clipping and using different markers + negative_mask = map_results["mean_normalized_average_precision"] < 0 + + # Plot normal (non-negative) values + if (~negative_mask).any(): + ax2.scatter( + data=map_results[~negative_mask], + x="mean_normalized_average_precision", + y="-log10(p-value)", + c=colors[~negative_mask], + s=40, + alpha=0.6, + edgecolors="none", + ) + + # Plot clipped negative values with different marker + if negative_mask.any(): + clipped_x = map_results.loc[ + negative_mask, "mean_normalized_average_precision" + ].clip(lower=0) + ax2.scatter( + x=clipped_x, + y=map_results.loc[negative_mask, "-log10(p-value)"], + c=colors[negative_mask], + s=40, + alpha=0.6, + marker="<", # Left-pointing triangle to indicate clipped values + edgecolors="#d6604d", + linewidths=1.5, + ) + + # Add significance threshold line to both plots + for ax in [ax1, ax2]: + ax.axhline( + -np.log10(threshold), + color="#d6604d", + linestyle="--", + linewidth=1.5, + alpha=0.8, + ) + + # Add annotation to both plots + ax1.text( + 0.02, + 0.98, + f"Significant: {100 * significant_ratio:.1f}%", + transform=ax1.transAxes, + va="top", + ha="left", + fontsize=11, + color="#525252", + ) + + # For ax2, add note about clipped values if any + negative_count = (map_results["mean_normalized_average_precision"] < 0).sum() + if negative_count > 0: + annotation_text = f"Significant: {100 * significant_ratio:.1f}%\n{negative_count} values clipped (< 0)" + else: + annotation_text = f"Significant: {100 * significant_ratio:.1f}%" + + ax2.text( + 0.02, + 0.98, + annotation_text, + transform=ax2.transAxes, + va="top", + ha="left", + fontsize=11, + color="#525252", + ) + + # Remove top and right spines + sns.despine() + + # Set y-axis limits based on the null size + map_config = self.config["mean_average_precision"] + null_size = map_config["params"]["null_size"] + ymax = -np.log10(1 / (1 + null_size)) + + # Configure both subplots + ax1.set_xlim(0, 1.05) + ax2.set_xlim( + 0, 1.05 + ) # Same as ax1 for consistency, negative values are clipped to 0 + + for ax in [ax1, ax2]: + ax.set_ylim(0, ymax) + ax.grid(True, alpha=0.2, linestyle="-", linewidth=0.5) + + # Set labels with fixed formatting + ax1.set_xlabel("Mean Average Precision (mAP)", fontsize=12) + ax1.set_ylabel("-log10(p-value)", fontsize=12) + ax1.set_title("Mean Average Precision", fontsize=13) + + ax2.set_xlabel("Mean Normalized Average Precision", fontsize=12) + ax2.set_ylabel("-log10(p-value)", fontsize=12) + ax2.set_title("Normalized Mean Average Precision", fontsize=13) + + # Overall title + fig.suptitle("Phenotypic Assessment", fontsize=14, y=1.02) + + # Set axis below for both plots + for ax in [ax1, ax2]: + ax.set_axisbelow(True) + + # Adjust layout + plt.tight_layout() + + return fig + + def preprocess_data(self, df: pd.DataFrame) -> pd.DataFrame: + """Apply preprocessing steps to data. + + Parameters + ---------- + df : pd.DataFrame + Input dataframe + + Returns + ------- + pd.DataFrame + Preprocessed dataframe + + Notes + ----- + Available preprocessing steps (all parameters must be under 'params'): + + - filter: Filter rows using pandas query syntax + - dropna: Drop rows with NaN values in specified columns + - remove_nan_features: Remove feature columns containing NaN + - split_multilabel: Split pipe-separated values into lists + - add_column: Add boolean column based on query expression + - filter_active: Filter based on activity CSV with below_corrected_p column + - aggregate_replicates: Aggregate by taking median of features + - merge_metadata: Merge external CSV or DuckDB metadata (requires 'table' param for DuckDB) + - filter_single_replicates: Remove groups with < min_replicates members + - apply_assign_reference: Apply copairs.matching.assign_reference_index + + Design Note: Preprocessing uses a list-based configuration to maintain explicit + step ordering and allow multiple steps of the same type. While this makes + command-line overrides more complex (e.g., preprocessing[0].params.query="new"), + it aligns with the philosophy of keeping preprocessing minimal - most data + transformations should happen upstream before reaching this runner. + ``` + """ + # Collect all preprocessing steps from all preprocessing_* sections + all_steps = [] + + # Find all preprocessing sections (sorted for deterministic order) + preprocessing_sections = sorted( + [key for key in self.config.keys() if key.startswith("preprocessing")] + ) + + if not preprocessing_sections: + return df + + # Gather all steps from all preprocessing sections + for section_name in preprocessing_sections: + section_config = self.config[section_name] + if "steps" in section_config: + logger.info(f"Loading steps from {section_name}") + all_steps.extend(section_config["steps"]) + elif section_name == "preprocessing": + # Backwards compatibility - main preprocessing must have steps + raise ValueError( + "Preprocessing config must contain a 'steps' key (list of steps)" + ) + + # Now process all collected steps + for step in all_steps: + step_type = step["type"] + logger.info(f"Applying preprocessing: {step_type}") + + # Get parameters from the params section + params = step.get("params", {}) + if not params and step_type != "remove_nan_features": + # remove_nan_features doesn't require params + raise ValueError( + f"Preprocessing step '{step_type}' requires a 'params' section" + ) + + # Convert OmegaConf to regular dict to avoid ListConfig issues + params = OmegaConf.to_container(params, resolve=True) if params else {} + + # Use getattr to call the appropriate preprocessing method + method_name = f"_preprocess_{step_type}" + if hasattr(self, method_name): + try: + df = getattr(self, method_name)(df, params) + except KeyError as e: + raise ValueError( + f"Missing required parameter {e} for preprocessing step '{step_type}'" + ) from e + else: + logger.warning(f"Unknown preprocessing type: {step_type}") + + return df + + def _get_feature_columns(self, df: pd.DataFrame) -> list: + """Get non-metadata columns.""" + return [col for col in df.columns if not col.startswith("Metadata")] + + def _preprocess_filter( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Filter rows using pandas query syntax.""" + df = df.query(params["query"]) + logger.info(f"After filter '{params['query']}': {len(df)} rows") + return df + + def _preprocess_apply_assign_reference( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Apply copairs.matching.assign_reference_index.""" + return assign_reference_index(df, **params) + + def _preprocess_dropna( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Drop rows with NaN values.""" + columns = params.get("columns") + df = df.dropna(subset=columns) + logger.info(f"After dropna: {len(df)} rows") + return df + + def _preprocess_remove_nan_features( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Remove feature columns containing NaN.""" + # params not used for this preprocessing step + _ = params + feature_cols = self._get_feature_columns(df) + nan_cols = df[feature_cols].isna().any() + nan_cols = nan_cols[nan_cols].index.tolist() + + if nan_cols: + df = df.drop(columns=nan_cols) + logger.info(f"Removed {len(nan_cols)} features with NaN values") + return df + + def _preprocess_split_multilabel( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Split pipe-separated values into lists.""" + column = params["column"] + separator = params.get("separator", "|") + df[column] = df[column].str.split(separator) + logger.info(f"Split multilabel column '{column}' by '{separator}'") + return df + + def _preprocess_add_column( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Add column based on query expression.""" + query = params["query"] + column = params["column"] + + # Ensure we have a copy to avoid SettingWithCopyWarning when adding new columns + df = df.copy() + + # Create boolean mask from query + mask = df.query(query).index + df.loc[:, column] = False + df.loc[mask, column] = True + + logger.info(f"Added column '{column}' with {len(mask)} True values") + return df + + def _preprocess_filter_active( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Filter to active perturbations based on below_corrected_p column.""" + activity_file = self.resolve_path(params["activity_file"]) + on_columns = params["on_columns"] + filter_column = params.get("filter_column", "below_corrected_p") + + # Load activity data - support both CSV and Parquet + if str(activity_file).endswith(".parquet"): + activity_df = pd.read_parquet(activity_file) + else: + # Default to CSV for backward compatibility + activity_df = pd.read_csv(activity_file) + + # Get active perturbations + active_values = activity_df[activity_df[filter_column]][on_columns].unique() + + df = df[df[on_columns].isin(active_values)] + + logger.info( + f"Filtered to {len(df)} rows corresponding to {len(active_values)} perturbations from {activity_file}" + ) + + return df + + def _preprocess_aggregate_replicates( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Aggregate replicates by taking median of features.""" + groupby_cols = params["groupby"] + feature_cols = self._get_feature_columns(df) + + df = df.groupby(groupby_cols, as_index=False, observed=True)[ + feature_cols + ].median() + + logger.info(f"Aggregated to {len(df)} rows by grouping on {groupby_cols}") + return df + + def _preprocess_merge_metadata( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Merge external metadata from CSV or DuckDB file.""" + source_path = self.resolve_path(params["source"]) + on_columns = ( + params["on_columns"] + if isinstance(params["on_columns"], list) + else [params["on_columns"]] + ) + how = params.get("how", "left") + + # Load external metadata + if str(source_path).endswith(".duckdb"): + # For DuckDB files, require table parameter + table_name = params.get("table") + if not table_name: + raise ValueError( + "DuckDB source requires 'table' parameter to specify which table to query" + ) + + # Connect to DuckDB and read table + conn = duckdb.connect(str(source_path), read_only=True) + metadata_df = conn.execute(f"SELECT * FROM {table_name}").df() + conn.close() + logger.info( + f"Loaded metadata from {source_path} table '{table_name}': {len(metadata_df)} rows" + ) + else: + # Assume CSV file + metadata_df = pd.read_csv(source_path) + logger.info(f"Loaded metadata from {source_path}: {len(metadata_df)} rows") + + original_len = len(df) + df = df.merge(metadata_df, on=on_columns, how=how) + + logger.info( + f"Merged metadata on {on_columns} ({how} join): " + f"{original_len} -> {len(df)} rows" + ) + return df + + def _preprocess_filter_single_replicates( + self, df: pd.DataFrame, params: Dict[str, Any] + ) -> pd.DataFrame: + """Remove groups with insufficient replicates.""" + groupby_cols = params["groupby"] + min_replicates = params.get("min_replicates", 2) + + # Count replicates per group + group_counts = df.groupby(groupby_cols).size() + + # Keep only groups with enough replicates + valid_groups = group_counts[group_counts >= min_replicates].index + + # Filter to valid groups + original_len = len(df) + if len(groupby_cols) == 1: + df = df[df[groupby_cols[0]].isin(valid_groups)] + else: + valid_df = pd.DataFrame(list(valid_groups), columns=groupby_cols) + df = df.merge(valid_df, on=groupby_cols, how="inner") + + filtered_count = original_len - 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