Complex docs #268
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Complex docs #268
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Great job, no security vulnerabilities found in this Pull Request |
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Pull Request Overview
This PR refactors the Complex class to improve its API design and adds support for combining LigandSet objects using arithmetic operators. The changes include transitioning from a dataclass-based initialization to a custom constructor, implementing property-based ligand management, and adding arithmetic operations for LigandSet.
- Replaces dataclass initialization with custom constructor for more flexible ligand type handling
- Adds arithmetic operators (
__add__and__radd__) to LigandSet for combining ligands - Updates documentation with examples of new usage patterns and removes unused imports
Reviewed Changes
Copilot reviewed 6 out of 6 changed files in this pull request and generated 3 comments.
Show a summary per file
| File | Description |
|---|---|
| src/drug_discovery/complex.py | Replaces dataclass init with custom constructor and adds ligands property with flexible type handling |
| src/drug_discovery/structures/ligand.py | Adds arithmetic operators to LigandSet for combining with other LigandSet, Ligand, or list objects |
| docs/dd/how-to/complex.md | Updates documentation with new constructor patterns and arithmetic operation examples |
| src/files/file_service/generated_api.py | Removes unused httpx import from generated API file |
| src/files/file_service/init.py | Reorders imports and removes unused "genapi" from all |
| pyproject.toml | Updates rcsb-api dependency to require minimum version 1.1.4 |
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