Toxicity Structure Alert

• Python 3.8+
• RDKit

Example Usage

See ## Usage above for related details.

cd "20260318/scientific-skills/Data Analytics/toxicity-structure-alert"
python -m py_compile scripts/main.py
python scripts/main.py --help

Example run plan:

1. Confirm the user input, output path, and any required config values.
2. Edit the in-file CONFIG block or documented parameters if the script uses fixed settings.
3. Run python scripts/main.py with the validated inputs.
4. Review the generated output and return the final artifact with any assumptions called out.

Implementation Details

See ## Workflow above for related details.

• Execution model: validate the request, choose the packaged workflow, and produce a bounded deliverable.
• Input controls: confirm the source files, scope limits, output format, and acceptance criteria before running any script.
• Primary implementation surface: scripts/main.py.
• Reference guidance: references/ contains supporting rules, prompts, or checklists.
• Parameters to clarify first: input path, output path, scope filters, thresholds, and any domain-specific constraints.
• Output discipline: keep results reproducible, identify assumptions explicitly, and avoid undocumented side effects.

Quick Check

Use this command to verify that the packaged script entry point can be parsed before deeper execution.

python -m py_compile scripts/main.py

Audit-Ready Commands

Use these concrete commands for validation. They are intentionally self-contained and avoid placeholder paths.

python -m py_compile scripts/main.py
python scripts/main.py --help
python scripts/main.py --input "Audit validation sample with explicit symptoms, history, assessment, and next-step plan." --format json

Workflow

1. Confirm the user objective, required inputs, and non-negotiable constraints before doing detailed work.
2. Validate that the request matches the documented scope and stop early if the task would require unsupported assumptions.
3. Use the packaged script path or the documented reasoning path with only the inputs that are actually available.
4. Return a structured result that separates assumptions, deliverables, risks, and unresolved items.
5. If execution fails or inputs are incomplete, switch to the fallback path and state exactly what blocked full completion.

Features

• Scan molecular structures (SMILES/SMARTS)
• Identify known toxic structural alerts
• Assess potential toxicity risk levels
• Generate detailed reports

Supported Alert Structures

Usage

python -m py_compile scripts/main.py

# Example invocation: python scripts/main.py --input <smiles_string> [--format json|text]

Parameters

• --input, -i: Input SMILES string (required)
• --format, -f: Output format, optional json or text (default: text)
• --detail, -d: Detail level, optional basic, standard, full (default: standard)

Examples

# Basic text output
python scripts/main.py -i "O=[N+]([O-])c1ccccc1"

# JSON format output
python scripts/main.py -i "O=C1OC1c1ccccc1" -f json

# Detailed report
python scripts/main.py -i "c1ccc2c(c1)ccc1c3ccccc3ccc21" -d full

Python API

from scripts.main import ToxicityAlertScanner

scanner = ToxicityAlertScanner()
result = scanner.scan("O=[N+]([O-])c1ccccc1")
print(result.alerts)

Output Format

JSON Output

{
  "input": "O=[N+]([O-])c1ccccc1",
  "mol_weight": 123.11,
  "alert_count": 1,
  "risk_score": 0.85,
  "risk_level": "HIGH",
  "alerts": [
    {
      "name": "Aromatic Nitro",
      "type": "mutagenic",
      "smarts": "[N+](=O)[O-]",
      "risk_level": "HIGH",
      "description": "May cause DNA damage and mutagenicity"
    }
  ],
  "recommendations": [
    "Recommend Ames test validation",
    "Consider structural optimization to reduce toxicity"
  ]
}

Risk Levels

• HIGH: Known significant toxicity, strongly recommended to avoid
• MEDIUM: Potential toxicity, further evaluation recommended
• LOW: Minor concern, can be considered based on specific circumstances

Notes

1. This tool is based on known alert structures and cannot replace comprehensive toxicological assessment
2. False positives and false negatives may both exist
3. Recommended to use with other ADMET prediction tools

References

• Ashby J., Tennant R.W. (1988) Chemical structure, Salmonella mutagenicity...
• Kazius J., McGuire R., Bursi R. (2005) Derivation and validation of toxicophores...
• Enoch S.J., Cronin M.T.D. (2010) A review of the electrophilic reaction chemistry...

Risk Assessment

Security Checklist

• No hardcoded credentials or API keys
• No unauthorized file system access (../)
• Output does not expose sensitive information
• Prompt injection protections in place
• Input file paths validated (no ../ traversal)
• Output directory restricted to workspace
• Script execution in sandboxed environment
• Error messages sanitized (no stack traces exposed)
• Dependencies audited

Prerequisites

# Python dependencies
pip install -r requirements.txt

Evaluation Criteria

Success Metrics

• Successfully executes main functionality
• Output meets quality standards
• Handles edge cases gracefully
• Performance is acceptable

Test Cases

1. Basic Functionality: Standard input → Expected output
2. Edge Case: Invalid input → Graceful error handling
3. Performance: Large dataset → Acceptable processing time

Lifecycle Status

• Current Stage: Draft
• Next Review Date: 2026-03-06
• Known Issues: None
• Planned Improvements:
  • Performance optimization
  • Additional feature support

Output Requirements

Every final response should make these items explicit when they are relevant:

• Objective or requested deliverable
• Inputs used and assumptions introduced
• Workflow or decision path
• Core result, recommendation, or artifact
• Constraints, risks, caveats, or validation needs
• Unresolved items and next-step checks

Error Handling

• If required inputs are missing, state exactly which fields are missing and request only the minimum additional information.
• If the task goes outside the documented scope, stop instead of guessing or silently widening the assignment.
• If scripts/main.py fails, report the failure point, summarize what still can be completed safely, and provide a manual fallback.
• Do not fabricate files, citations, data, search results, or execution outcomes.

Input Validation

This skill accepts requests that match the documented purpose of toxicity-structure-alert and include enough context to complete the workflow safely.

Do not continue the workflow when the request is out of scope, missing a critical input, or would require unsupported assumptions. Instead respond:

toxicity-structure-alert only handles its documented workflow. Please provide the missing required inputs or switch to a more suitable skill.

Response Template

Use the following fixed structure for non-trivial requests:

1. Objective
2. Inputs Received
3. Assumptions
4. Workflow
5. Deliverable
6. Risks and Limits
7. Next Checks

If the request is simple, you may compress the structure, but still keep assumptions and limits explicit when they affect correctness.

Inputs to Collect

• Required inputs: the user goal, the primary data or source file, and the requested output format.
• Optional inputs: output directory, formatting preferences, and validation constraints.
• If a required input is unavailable, return a short clarification request before continuing.

Output Contract

• Return a short summary, the main deliverables, and any assumptions that materially affect interpretation.
• If execution is partial, label what succeeded, what failed, and the next safe recovery step.
• Keep the final answer within the documented scope of the skill.

Validation and Safety Rules

• Validate identifiers, file paths, and user-provided parameters before execution.
• Do not fabricate results, metrics, citations, or downstream conclusions.
• Use safe fallback behavior when dependencies, credentials, or required inputs are missing.
• Surface any execution failure with a concise diagnosis and recovery path.