smiles2iupac

gvmfhy/smiles2iupac

★ 0 stars Python 🤖 AI/LLM Updated 1d ago

Reliable, free, open-source SMILES → IUPAC name converter. PubChem-keyed lookup + OPSIN cross-validation + STOUT v2 fallback. CLI, Python lib, Gradio web app, MCP server.

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Quick Install

Copy the config for your editor. Some servers may need additional setup — check the README.

Add to claude_desktop_config.json:

{
  "mcpServers": {
    "smiles2iupac": {
      "command": "uvx",
      "args": [
        "smiles2iupac"
      ]
    }
  }
}

Or install with pip: pip install smiles2iupac

README Excerpt

--- title: smiles2iupac emoji: 🧪 colorFrom: blue colorTo: green sdk: docker app_port: 7860 pinned: false license: mit short_description: Reliable SMILES to IUPAC name conversion --- <!-- The YAML block above is HF Spaces config; it must be the very first thing in the file. GitHub renders it as a thematic-break + paragraph, which is

Tools (16)

Resultalternativescanonical_smilescasclassify_smilesconfidenceenrich_smileserrorformulaiupac_to_smileskindmol_weightsmiles_to_iupacsourcestructure_svgwarnings

Topics

cheminformaticschemistryfastapigradioiupaciupac-nomenclaturemcp-servermodel-context-protocolopsinpubchemrdkitsmilesstout

smiles2iupac

Quick Install

README Excerpt

Tools (16)

Topics

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