Sigma-Aldrich Chemical Research

naftiko: "1.0.0-alpha1"

info:
  label: "Sigma-Aldrich Chemical Research"
  description: >-
    Unified workflow capability for chemical and life science research workflows
    using the Sigma-Aldrich product catalog API. Enables researchers, LIMS
    systems, and EHS platforms to search the world's largest chemical catalog,
    perform structure-based lookups, retrieve safety data sheets for regulatory
    compliance, and check product pricing and availability. Designed for
    research chemists, computational chemists, EHS managers, and procurement
    teams working with life science materials.
  tags:
    - Life Science
    - Chemistry
    - Research
    - Cheminformatics
    - Safety
    - LIMS
    - Procurement
  created: "2026-05-02"
  modified: "2026-05-02"

binds:
  - namespace: env
    keys:
      SIGMA_ALDRICH_API_KEY: SIGMA_ALDRICH_API_KEY

capability:
  consumes:
    - import: sigma-aldrich
      location: ./shared/sigma-aldrich-products.yaml

  exposes:
    - type: rest
      port: 8080
      namespace: sigma-aldrich-research-api
      description: "Unified REST API for Sigma-Aldrich chemical research and procurement workflows."
      resources:
        - path: /v1/products/search
          name: product-search
          description: "Product catalog search"
          operations:
            - method: GET
              name: search-products
              description: "Search Sigma-Aldrich product catalog by keyword, name, or formula"
              call: "sigma-aldrich.search-products"
              with:
                q: "rest.q"
                page: "rest.page"
                pageSize: "rest.pageSize"
                brand: "rest.brand"
              outputParameters:
                - type: object
                  mapping: "$."

        - path: /v1/products/{catalogNumber}
          name: product
          description: "Product lookup by catalog number"
          operations:
            - method: GET
              name: get-product
              description: "Get product details by Sigma-Aldrich catalog number"
              call: "sigma-aldrich.get-product"
              with:
                catalogNumber: "rest.catalogNumber"
              outputParameters:
                - type: object
                  mapping: "$."

        - path: /v1/products/cas/{casNumber}
          name: product-by-cas
          description: "Product lookup by CAS number"
          operations:
            - method: GET
              name: get-product-by-cas
              description: "Find products by CAS Registry Number"
              call: "sigma-aldrich.get-product-by-cas"
              with:
                casNumber: "rest.casNumber"
              outputParameters:
                - type: object
                  mapping: "$."

        - path: /v1/structures/search
          name: structure-search
          description: "Chemical structure search"
          operations:
            - method: POST
              name: search-by-structure
              description: "Search by chemical structure using SMILES or InChI"
              call: "sigma-aldrich.search-by-structure"
              with:
                structure: "rest.structure"
                searchType: "rest.searchType"
                notation: "rest.notation"
              outputParameters:
                - type: object
                  mapping: "$."

        - path: /v1/products/{catalogNumber}/sds
          name: safety-data-sheet
          description: "Safety Data Sheet retrieval"
          operations:
            - method: GET
              name: get-sds
              description: "Get GHS Safety Data Sheet for a product"
              call: "sigma-aldrich.get-product-sds"
              with:
                catalogNumber: "rest.catalogNumber"
                language: "rest.language"
              outputParameters:
                - type: object
                  mapping: "$."

        - path: /v1/products/{catalogNumber}/pricing
          name: pricing
          description: "Product pricing and availability"
          operations:
            - method: GET
              name: get-pricing
              description: "Get product pricing and stock availability"
              call: "sigma-aldrich.get-product-pricing"
              with:
                catalogNumber: "rest.catalogNumber"
                country: "rest.country"
              outputParameters:
                - type: object
                  mapping: "$."

    - type: mcp
      port: 9090
      namespace: sigma-aldrich-research-mcp
      transport: http
      description: "MCP server for AI-assisted chemical research and life science procurement using Sigma-Aldrich."
      tools:
        - name: search-chemicals
          description: "Search the Sigma-Aldrich catalog for chemicals, reagents, and biochemicals by name, formula, or keyword"
          hints:
            readOnly: true
            openWorld: true
          call: "sigma-aldrich.search-products"
          with:
            q: "tools.q"
            page: "tools.page"
            pageSize: "tools.pageSize"
            brand: "tools.brand"
          outputParameters:
            - type: object
              mapping: "$."

        - name: get-product-details
          description: "Get detailed information about a Sigma-Aldrich product by catalog number"
          hints:
            readOnly: true
            openWorld: false
          call: "sigma-aldrich.get-product"
          with:
            catalogNumber: "tools.catalogNumber"
          outputParameters:
            - type: object
              mapping: "$."

        - name: lookup-by-cas-number
          description: "Find Sigma-Aldrich products by CAS Registry Number (e.g., 7732-18-5 for water)"
          hints:
            readOnly: true
            openWorld: false
          call: "sigma-aldrich.get-product-by-cas"
          with:
            casNumber: "tools.casNumber"
          outputParameters:
            - type: object
              mapping: "$."

        - name: search-by-chemical-structure
          description: "Search for chemicals by structure using SMILES or InChI notation with exact, substructure, or similarity matching"
          hints:
            readOnly: true
            openWorld: true
          call: "sigma-aldrich.search-by-structure"
          with:
            structure: "tools.structure"
            searchType: "tools.searchType"
            notation: "tools.notation"
          outputParameters:
            - type: object
              mapping: "$."

        - name: get-safety-data-sheet
          description: "Retrieve the GHS Safety Data Sheet for a Sigma-Aldrich chemical product for regulatory compliance"
          hints:
            readOnly: true
            openWorld: false
          call: "sigma-aldrich.get-product-sds"
          with:
            catalogNumber: "tools.catalogNumber"
            language: "tools.language"
          outputParameters:
            - type: object
              mapping: "$."

        - name: get-product-pricing
          description: "Get current pricing and stock availability for a Sigma-Aldrich product by country"
          hints:
            readOnly: true
            openWorld: false
          call: "sigma-aldrich.get-product-pricing"
          with:
            catalogNumber: "tools.catalogNumber"
            country: "tools.country"
          outputParameters:
            - type: object
              mapping: "$."