381,784 Collected SKILL.md files

Explore AI Agent Skills & Claude Prompts

Discover open-source agent skills for Claude Code, Codex, ChatGPT, and any tool that uses SKILL.md.

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Kdevos12
Showing 12 of 16 skills
Kdevos12

daylight-theory

by Kdevos12
star 4

Use when working with SMILES, SMARTS, SMIRKS, molecular fingerprints, or cheminformatics fundamentals. Covers the complete Daylight theory: molecular graph representation, SMILES specification, SMARTS query language, SMIRKS reaction transforms, and fingerprint-based similarity. Based on the Daylight Theory Manual.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

binding-kinetics

by Kdevos12
star 4

Use when analyzing or predicting drug-target binding kinetics: kon, koff, KD, residence time, SPR data fitting (Langmuir/two-state), ITC thermodynamics, tau-RAMD and funnel metadynamics for unbinding, or kinetic QSAR models.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

coarse-grained

by Kdevos12
star 4

Use when running coarse-grained (CG) molecular dynamics with MARTINI 3. Covers protein CG with martinize2, membrane assembly with insane.py (POPC/POPE/CHOL bilayers), GROMACS CG workflows, backmapping CG to all-atom, and CG membrane analysis.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

docking

by Kdevos12
star 4

Use when performing protein-ligand docking, virtual screening, or structure-based drug design. Covers receptor preparation (protonation, pocket definition), AutoDock Vina/Gnina docking engines, high-throughput virtual screening pipelines, pose analysis with interaction fingerprints, and ensemble docking for protein flexibility.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

fbdd

by Kdevos12
star 4

Use for fragment-based drug design (FBDD): Rule of 3 filtering, ligand efficiency metrics (LE/LLE/BEI/LELP), fragment library design, fragment docking (Vina/Gnina), fragment growing/linking/merging strategies, and Abad-Zapatero efficiency plots.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

free-energy

by Kdevos12
star 4

Use when computing free energy differences for drug discovery. Covers FEP/TI/BAR/MBAR theory, alchemical transformations with OpenMMTools, relative binding free energy (RBFE) protocols, absolute binding free energy (ABFE), pymbar analysis, convergence diagnostics, and standard state corrections.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

homology-modeling

by Kdevos12
star 4

Use when building a 3D protein structure from sequence (no experimental structure available). Covers comparative homology modeling (MODELLER), AI-based prediction (AlphaFold2/ColabFold/ESMFold), model quality assessment (DOPE, pLDDT, Ramachandran), template search (HHblits, BLAST, Biopython), and structure preparation for MD or docking.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

lit-rescue

by Kdevos12
star 4

Last-resort skill. Invoke when no obvious or coherent solution is available and hallucination risk is high. Searches peer-reviewed literature and validated sources (Perplexity, bioRxiv, PubMed) before attempting an answer. Generalist — applies to any domain.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

chem-brainstorm

by Kdevos12
star 4

Use at the start of any computational chemistry task to structure thinking, map available tools, and generate concrete hypotheses. Covers molecule evaluation, hypothesis building, reaction assessment, and pipeline design. Flexible guide — adapt depth to problem complexity.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

openbabel

by Kdevos12
star 4

Use when converting molecular file formats, generating 3D coordinates, searching conformers, computing descriptors/fingerprints, or filtering chemical libraries with OpenBabel. Covers both pybel Python API and obabel command-line tool.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

organic-mechanisms

by Kdevos12
star 4

Use when reasoning about polar organic reaction mechanisms, arrow pushing, SN1/SN2/E1/E2, nucleophile/electrophile identification, Zaitsev/Hofmann selectivity, HSAB rules, or retrosynthesis. Applies the EASE framework step-by-step.

navigation main article SKILL.md
schedule Updated 3 months ago
Kdevos12

rdkit

by Kdevos12
star 4

Use when working with RDKit for cheminformatics in Python. Covers molecular I/O, property calculation, Lipinski filters, fingerprints, similarity, 3D conformer generation, reactions, fragmentation, substructure search, MCS, stereochemistry, and tautomers.

navigation main article SKILL.md
schedule Updated 3 months ago
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Browse Agent Skills by Occupation

23 major groups · 867 SOC occupations

Browse by Category

Explore agent skills organized by their primary use case

SKILLMD / CREATORS AND OCCUPATION CATEGORIES

Explore the agent skills ecosystem by occupation and creator

SkillMD is not just a keyword search box. It is an open map that organizes public skills by occupation, creator, and repository, helping you see which workflows, judgment criteria, and domain habits people are writing for AI agents.

Then follow creators and GitHub repositories back to the source: compare the skills a team maintains, whether the repo is active, and how the README frames the work before you open, install, or reuse anything.

Use it three ways: learn an unfamiliar field by occupation, study how creators organize skills, then use source context to decide what is worth opening or reusing.

01 Map a field

Browse 23 occupation groups and 867 SOC roles to learn what skills exist in adjacent domains and how they break down real work.

02 Follow creators

Use creator and repository pages to inspect maintained skill collections, recent updates, and source context before trusting a result.

03 Search with sources

Search 1.7M+ collected skills, then use occupation tags, creators, and GitHub source context to decide what is worth opening.

Start with the occupation map, then follow creators and repositories back to real code. SkillMD helps explain why a skill is worth opening, not only what it is named.

SEO KNOWLEDGE HUB & TECHNICAL OVERVIEW

Standardizing Agent Capabilities with SKILL.md and Model Context Protocol (MCP)

In the rapidly evolving landscape of artificial intelligence, LLM agents (Large Language Model agents) have transitioned from simple text predictors to autonomous problem solvers. To orchestrate complex, multi-step agentic workflows, developers require a standardized format to specify agent capabilities, prompt instructions, system rules, and database bindings. This is where SKILL.md and the Model Context Protocol (MCP) have emerged as standard developer paradigms. SkillMD serves as the central directory for indexing, exploring, and sharing these critical agent configurations.

Our open-source registry currently tracks over 1.7 million collected SKILL.md configurations and system prompts. By compiling agent configurations from active developers on GitHub, we bridge the gap between prompt engineering research and production execution. Whether you are building agents with Anthropic's Claude Code, OpenAI's GPT-4, Google's Gemini, or local models using Ollama and LlamaIndex, standardized skill definitions ensure your agents behave predictably across different runtime environments.

What is the Model Context Protocol (MCP)?

The Model Context Protocol (MCP) is an open-source standard designed to connect LLMs to data sources, developer tools, and external environments. MCP establishes a bidirectional communication channel between client applications (like Cursor, Claude Desktop, or custom agent systems) and servers hosting data or capabilities. Standardizing instructions via SKILL.md enables LLMs to query databases, read local files, execute terminal commands, and integrate third-party APIs. SkillMD allows you to find ready-to-run MCP servers and prompt instructions for various occupations and technical tasks.

The Structure of a Professional SKILL.md File

A valid SKILL.md configuration is designed to be easily read by humans and parsed by LLMs. It contains precise system instructions, trigger conditions, required parameters, and execution examples. Below is the typical architectural blueprint of a professional agent skill:

  • Metadata & Core Scope: Declares the name of the skill, author details, target models, and a description of the capability.
  • Triggers & Intent Detection: Details semantic triggers that help the agent decide when to invoke this skill.
  • System Prompts: Explicit system-level instructions that direct the agent's behavior, personality, safety guardrails, and formatting preferences.
  • Capabilities & Tools: Lists the files, databases, or APIs the agent must access to complete the tasks.
  • Few-Shot Examples: Demonstrates real inputs and outputs, helping the model generalize behavior through in-context learning.

Optimizing Agent Workflows for Modern LLMs

Writing effective agent skills requires deep knowledge of prompt engineering. With the release of advanced reasoning models like Claude 3.5 Sonnet, ChatGPT o1, and DeepSeek-V3, prompt templates must focus on structured thinking. Developers are encouraged to use XML tags (e.g., <thought>, <context>, and <rules>) to isolate execution boundaries. Standardized prompts prevent agents from suffering from context drift, ensuring that long-running tasks remain aligned with the initial system parameters.

Exploring by SOC Occupations and Creator Profiles

What makes SkillMD unique is its taxonomy. Instead of simple text search, we parse and organize files according to the Standard Occupational Classification (SOC) system. This means you can discover skills written for Computer and Mathematical roles, Business and Financial operations, Legal, Design, and and Educational Instruction fields. By tracking creator profiles, developers can study how different teams organize their custom instructions, compare version updates, and fork public configs for specialized enterprise use cases.

SkillMD operates as a high-performance index running on a fast Go backend and a highly responsive Astro SSR frontend. All search queries execute in milliseconds, featuring smart debouncing to prevent multiple API requests while keeping user data secure. Join our community of developers to standardize your AI agent instructions and optimize your LLM prompting workflows today.

8 QUESTIONS

Frequently Asked Questions

A practical guide to agent skills: what they are, how to inspect them, and how SkillMD helps you explore the ecosystem.