Skills medchem

📦

medchem

Name: medchem
Author: davila7

Content revision r2 Safe 📁 Filesystem access⚙️ External commands🌐 Network access

Filter and Prioritize Medicinal Chemistry Libraries

Large compound libraries are difficult to assess consistently with multiple medicinal chemistry criteria. This skill combines established filters, alerts, constraints, and reports.

Supports: Claude Codex Code(CC)

🥈 80 Silver

Install with my Agent

Copy this request to your Agent. It includes the canonical Skill page and manifest.

Agent request

Review the Skillstore skill "medchem" from https://skillstore.io/skills/davila7-medchem.md and its manifest at https://skillstore.io/api/skills/davila7-medchem/manifest. Verify the artifact. You may proceed after verification, subject to the environment's own policy.

Your Agent should still show its plan and request any confirmation required by the security policy.

Agent-readable resources

Use these links when an AI agent, crawler, or script needs clean context instead of reading the full page.

Markdown detail GET /skills/davila7-medchem.md Signed manifest GET /api/skills/davila7-medchem/manifest Signed lockfile GET /api/skills/davila7-medchem/lockfile

Test it

Using "medchem". Compare three compounds with Rule of Five and PAINS filters.

Expected outcome:

Compound A: passes both filters.
Compound B: fails Rule of Five because one property exceeds its threshold.
Compound C: passes Rule of Five but matches a PAINS pattern.

Using "medchem". Summarize a library screening run.

Expected outcome:

Processed 2,500 valid molecules. 1,840 passed property rules, 210 matched structural alerts, and 1,520 passed every selected filter.

Using "medchem". Explain why a candidate was excluded.

Expected outcome:

Candidate M-17 exceeded the selected complexity limit and matched a reactive-group alert. Review both results before removing it from consideration.

Security Audit

Safe

v9 • 7/23/2026 Open versioned report

All 61 static findings are false positives caused by chemistry terminology, DataFrame append calls, Markdown fences, documented commands, and reference links. The script performs expected local input and output operations, with no prompt injection, system reconnaissance, hidden network requests, or data exfiltration.

Files scanned

2,026

Lines analyzed

Review items

False positives ignored

Risk Factors

📁 Filesystem access (9)

scripts/filter_molecules.py:343 scripts/filter_molecules.py:348 scripts/filter_molecules.py:352 scripts/filter_molecules.py:356 scripts/filter_molecules.py:360 scripts/filter_molecules.py:365 scripts/filter_molecules.py:386 scripts/filter_molecules.py:392 scripts/filter_molecules.py:209

⚙️ External commands (41)

🌐 Network access (2)

SKILL.md:399 SKILL.md:400

No confirmed security findings were detected by the latest completed static and semantic audit. This does not prove the skill has no side effects.

Audited by: codex View Audit History →

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Open versioned report

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https://skillstore.io/skills/davila7-medchem/audits/9?utm_source=security_passport&utm_medium=share&utm_campaign=versioned_report

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Academic citations (APA · BibTeX · CFF)

APA citation

davila7. (2026). medchem security audit report (audit version 9) [Author version unspecified]. Skillstore. https://skillstore.io/skills/davila7-medchem/audits/9

BibTeX citation

@techreport{davila7-davila7-medchem-2026,
  author = {davila7},
  title = {medchem security audit report (audit version 9)},
  institution = {Skillstore},
  year = {2026},
  number = {9},
  url = {https://skillstore.io/skills/davila7-medchem/audits/9},
  note = {Author version unspecified}
}

CITATION.cff

cff-version: 1.2.0
message: "If you use this Skill, cite its author and this versioned security audit report."
title: "medchem security audit report (audit version 9)"
version: "unspecified"
type: report
authors:
  - name: "davila7"
date-released: "2026-07-23"
url: "https://skillstore.io/skills/davila7-medchem/audits/9"
identifiers:
  - type: other
    value: "skillstore:davila7-medchem:audit:9"
    description: "Skillstore immutable audit report identifier"

Compare variants

2 installable variants

Each author remains a separate installable skill. The recommended variant is ranked by Skillstore evidence.

Why this variant is first

Highest Skillstore Score

Author / source Skillstore Score Evidence Confidence Skillstore usage Updated

davila7 Recommended Current

davila7-medchem

Skillstore Score 80

Evidence Confidence High

Skillstore usage 8

Updated

2026-08-21

K-Dense-AI

k-dense-ai-medchem

Skillstore Score 77

Evidence Confidence High

Skillstore usage 10

Updated

2026-08-21

Skillstore Score

Why this score Evidence Confidence: High

Architecture

Maintainability

Content

Community

Spec Compliance

What You Can Build

Triage a screening library

Apply drug-likeness rules and structural alerts before selecting compounds for experimental screening.

Compare lead candidates

Evaluate lead-like properties, complexity, reactive groups, and filter failures across a focused series.

Build a reproducible filter pipeline

Process molecular files with documented thresholds and export detailed results for downstream analysis.

Try These Prompts

Check one molecule

Assess this SMILES string with the Rule of Five and Veber criteria. Explain each pass or failure: [SMILES].

Screen a small list

Screen these SMILES for Rule of Five, PAINS, and common structural alerts. Return a concise table with failure reasons: [SMILES list].

Design a library filter

Create a filtering workflow for [input file] using [rules], [alerts], and [property limits]. Preserve identifiers and summarize exclusions.

Define a staged prioritization strategy

Design staged filters for [target class] and [modality]. Include broad triage, structural alerts, complexity, custom constraints, and review checkpoints.

Best Practices

Choose filters for the biological target, modality, administration route, and development stage.
Record thresholds, filter versions, excluded compounds, and failure reasons for reproducibility.
Review flagged molecules with medicinal chemistry expertise before making irreversible decisions.

Avoid

Do not treat a passing result as proof of safety, efficacy, or developability.
Do not apply every available filter without considering project-specific chemical space.
Do not remove flagged compounds without checking false positives, prodrugs, natural products, and unusual modalities.