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Seqera AI
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Remove target mode variables and clean up pipeline
- Removed target mode specific files: - assets/schema_input_target.json - assets/samplesheet_example.csv - assets/target_samplesheet_example.csv - assets/design_examples/ directory - modules/local/generate_design_variants.nf - Removed target mode test samplesheets: - assets/test_data/samplesheet_target_*.csv - Updated documentation to remove target mode references: - docs/reference/parameters.md: Removed target mode parameters section - docs/architecture/implementation.md: Updated directory structure and validation examples - docs/getting-started/quick-reference.md: Simplified samplesheet templates and command recipes - docs/getting-started/usage.md: Updated design YAML template - docs/reference/examples.md: Complete rewrite with design mode examples only - Kept only runnable test samplesheets: - samplesheet_design_nanobody.csv - samplesheet_design_peptide.csv - samplesheet_design_protein.csv All target mode variables (min_length, max_length, length_step, n_variants_per_length, design_type, target_chain_ids) have been removed from the pipeline. The pipeline now operates exclusively in design mode using pre-made Boltzgen YAML specifications.
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assets/design_examples/nanobody_design.yaml

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assets/design_examples/peptide_design.yaml

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assets/design_examples/protein_design.yaml

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assets/samplesheet_example.csv

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assets/schema_input_target.json

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assets/target_samplesheet_example.csv

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assets/test_data/samplesheet_target_nanobody.csv

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assets/test_data/samplesheet_target_peptide.csv

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assets/test_data/samplesheet_target_protein.csv

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docs/architecture/implementation.md

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Original file line numberDiff line numberDiff line change
@@ -43,9 +43,6 @@ nf-proteindesign/
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├── workflows/
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│ └── protein_design.nf # Unified workflow handling all modes
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├── modules/local/
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│ ├── format_binding_sites.nf
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│ ├── generate_design_variants.nf
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│ ├── create_design_samplesheet.nf
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│ ├── boltzgen_run.nf
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│ ├── convert_cif_to_pdb.nf
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│ ├── collect_design_files.nf
@@ -60,11 +57,10 @@ nf-proteindesign/
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│ └── create_design_yaml.py # Generate design YAML files
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└── assets/
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├── schema_input_design.json # Design mode samplesheet schema
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├── schema_input_target.json # Target mode samplesheet schema
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└── test_data/ # Test datasets
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├── designs/ # Pre-made design YAMLs
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├── structures/ # Test structures
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└── samplesheets/ # Test samplesheets
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├── egfr_*_design.yaml # Pre-made design YAMLs
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├── 2VSM.cif # Test structure
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└── samplesheet_design_*.csv # Test samplesheets
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```
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## :material-language-python: Helper Scripts
@@ -84,11 +80,7 @@ from pathlib import Path
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def validate_samplesheet(file_path):
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"""Validate samplesheet CSV format."""
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required_columns = ['sample']
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mode_columns = {
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'design': ['design_yaml'],
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'target': ['target_structure'],
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}
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required_columns = ['sample_id', 'design_yaml']
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with open(file_path) as f:
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reader = csv.DictReader(f)
@@ -99,9 +91,7 @@ def validate_samplesheet(file_path):
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if col not in headers:
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sys.exit(f"Missing required column: {col}")
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# Detect mode
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mode = detect_mode(headers)
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print(f"Detected mode: {mode}")
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print(f"Valid design mode samplesheet")
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return True
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@@ -231,11 +221,11 @@ params {
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}
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def validateParameters() {
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if (params.n_samples < 1) {
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error "n_samples must be >= 1"
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if (params.num_designs < 1) {
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error "num_designs must be >= 1"
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}
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if (params.max_length < params.min_length) {
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error "max_length must be >= min_length"
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if (params.budget < 1) {
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error "budget must be >= 1"
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}
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}
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