112 tagged chemistry, measured the same way as everything else here.
Browse within: Cheminformatics 63bioinformatics 59llm-tools 32ADMET 30drug-discovery 14bun 13ml 13materials 8
Skill Claude CodeCodex
ADMET-guided genetic molecule optimization workflow from seed SMILES; use when the agent needs to build or run an RDKit/SA-Score/ADMET-AI GA pipeline for molecule optimization, enforce molecule lineage logs, render optimization-history HTML dashboards, and write candidate triage reports.
Skill Claude CodeCodex
Use for deterministic molecule understanding, graph-level editing, generation, and validation with MoleCode — an explicit Mermaid graph in which every atom and bond is a typed, named node/edge. Converting SMILES to MoleCode exposes the molecule as explicit atoms, hydrogen counts, bonds, bond orders, stereochemistry…
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.
Laboratoire-de-Chemoinformatique/SynPlanner
Skill Claude CodeCodex
Plan retrosynthetic routes, curate reaction data, extract reaction rules, train retrosynthesis policy and value networks, and analyse synthetic routes with the installed SynPlanner package. SynPlanner is built on chython (chython-synplan, formerly CGRtools), not RDKit. Use when the user imports synplan., asks for a…
Skill Claude CodeCodex
Scaffold a new MCP tool definition. Use when the user asks to add a tool, create a new tool, or implement a new capability for the server.
Skill Claude CodeCodex
MCP definition linter rules reference. Use when bun run lint:mcp or bun run devcheck reports a lint error or warning (format-parity, schema-is-object, name-format, server-json-, etc.) and you need to understand the rule, its severity, and how to fix it. Every rule ID the linter emits has an entry in this doc.
Skill Claude CodeCodex
Design the tool surface, resources, and service layer for a new MCP server. Use when starting a new server, planning a major feature expansion, or when the user describes a domain/API they want to expose via MCP. Produces a design doc at docs/design.md that drives implementation.
Skill Claude CodeCodex
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.
Skill Claude CodeCodex
Use when designing or evaluating generative models for de novo drug/molecule design. Covers molecular generation theory and evaluation (MOSES/GuacaMol), SELFIES + language models, RL-based optimization with REINVENT 4, JT-VAE and graph-based generation, and structure-based 3D generation (DiffSBDD, Pocket2Mol…
Skill Claude CodeCodex
Use when working with PepFlex for in silico peptide screening and evolutionary optimization. Handles peptide population management, mutation, crossover, custom evaluation pipelines, and multi-round evolutionary simulation.