Individual skill
drug-design
End-to-end drug discovery pipeline orchestration. Deterministic Python script that auto-chains structure prediction, pocket detection, de novo design, docking, scoring, and ADMET filtering into reproducible workflows.
backend/cli/skills/chemistry/drug-design/SKILL.md
Source commit a08e0ad0ad3d6448123039ee4659163eb2e35d99
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- Last checked
- Nov 2, 2026
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- 4,352
- Repository last updated
- Nov 6, 2026
- License
- Apache-2.0
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- agent Repository topic
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- drug-discovery Declared skill tag
- pipeline Declared skill tag
- orchestration Declared skill tag
- drug-design Declared skill tag
- design Derived category
- testing Derived category
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# Drug Design Pipeline
## Overview
This skill provides a **deterministic pipeline orchestrator** (`pipeline.py`) that auto-chains multiple drug discovery skills into reproducible workflows. Instead of manually invoking 10+ scripts in the correct order, the agent runs a single command that handles file wiring, schema validation, and manifest logging at every stage.
**Why a script instead of manual chaining:**
- Guarantees correct execution order — the agent cannot skip or reorder stages
- Validates I/O contracts between stages — catches schema mismatches early
- Logs every invocation to `_script_manifest.jsonl` — critique agent can verify the full trace
- Stops on first failure with clear diagnostics — no silent errors
## Pipeline Mode Selection
