检索与构建接入

检索使用 reactions:read 权限；规划与构建数据集时再启用 construction:write。

{
  "mcpServers": {
    "isynth": {
      "url": "https://your-isynth-host/api/mcp",
      "headers": {
        "Authorization": "Bearer <ISYNTH_AUTOMATION_TOKEN>"
      }
    }
  }
}

以下为 tools/call 的 params；MCP 客户端负责协议初始化和消息封装。

{
  "name": "search_reactions",
  "arguments": {
    "query": {
      "component_constraints": [
        {
          "role": "reactant",
          "mode": "substructure",
          "structure": "c1ccccc1Br"
        },
        {
          "role": "product",
          "mode": "substructure",
          "structure": "c1ccccc1N"
        }
      ],
      "bond_changes": [
        {
          "change": "broken",
          "elements": [
            "C",
            "Br"
          ],
          "role": "reactant",
          "component_slot": 1,
          "component_bond": [
            5,
            6
          ],
          "fragment_scope": "bond",
          "fragment": "[#6]:[#6](:[#6])-[#35]",
          "fragment_bond": [
            1,
            3
          ]
        },
        {
          "change": "formed",
          "elements": [
            "C",
            "N"
          ],
          "role": "product",
          "component_slot": 2,
          "component_bond": [
            5,
            6
          ],
          "fragment_scope": "bond",
          "fragment": "[#6]:[#6](:[#6])-[#7]",
          "fragment_bond": [
            1,
            3
          ]
        }
      ],
      "expand_aliases": true,
      "page_size": 5
    }
  }
}

检索与构建的衔接

当前公开 MCP 工具用于反应检索、查看来源及文件贡献。需要规划、构建或下载数据包时，使用网页或切换到 API；构建前需明确同意数据使用协议。

search_reactions → get_reaction
Only when needed: get_search_schema(topic=bonds|conditions|parameters)
Unfamiliar fields: get_search_fields; custom parameters: get_search_parameters
get_public_index_status (index coverage, when needed)