Lipinski Rule Filter#

Filter small molecule compound libraries based on Lipinski's Rule of Five to identify compounds with poor absorption.

When to Use#

• Use this skill when the task needs Filter compound libraries based on Lipinski's Rule of Five for drug-likeness.
• Use this skill for data analysis tasks that require explicit assumptions, bounded scope, and a reproducible output format.
• Use this skill when you need a documented fallback path for missing inputs, execution errors, or partial evidence.

Key Features#

• Scope-focused workflow aligned to: Filter compound libraries based on Lipinski's Rule of Five for drug-likeness.
• Packaged executable path(s): scripts/main.py.
• Reference material available in references/ for task-specific guidance.
• Structured execution path designed to keep outputs consistent and reviewable.

Dependencies#

See ## Prerequisites above for related details.

• Python: 3.10+. Repository baseline for current packaged skills.
• rdkit-pypi: unspecified. Declared in requirements.txt.

Example Usage#

See ## Usage above for related details.

bash

cd "20260318/scientific-skills/Data Analytics/lipinski-rule-filter"
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.

bash

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.

bash

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."

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.

Usage#

text

python scripts/main.py --input compounds.smi --output filtered.smi
python scripts/main.py --smiles "CC(=O)Oc1ccccc1C(=O)O" --check

Parameters#

ParameterTypeRequiredDefaultDescription--inputstrNo-Input SMILES/SDF file path--smilesstrNo-Single SMILES string to check--outputstrNo-Output file path for passing compounds--violationsintNo1Maximum allowed Lipinski rule violations

Lipinski's Rules#

• MW < 500 Da
• LogP < 5
• H-bond donors < 5
• H-bond acceptors < 10

Output#

• Filtered compound list
• Rule violation report
• Drug-likeness score

Risk Assessment#

Risk IndicatorAssessmentLevelCode ExecutionPython/R scripts executed locallyMediumNetwork AccessNo external API callsLowFile System AccessRead input files, write output filesMediumInstruction TamperingStandard prompt guidelinesLowData ExposureOutput files saved to workspaceLow

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#

No additional Python packages required.

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 lipinski-rule-filter 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:

lipinski-rule-filter 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.