posebusters-mcp-server/mcp_context.json at main · PabloPauling/posebusters-mcp-server · GitHub

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{
  "app": {
    "id": "lepanto1571.wrapper.posebusters",
    "name": "PoseBusters MCP wrapper",
    "version": "0.5"
  },
  "windows": [
    {
      "id": "posebusters_view",
      "title": "Validation Panel",
      "view": {
        "type": "form",
        "objects": ["ligand_input", "protein_input", "crystal_input", "validation_results"]
      }
    }
  ],
  "objects": [
    {
      "type": "file",
      "id": "ligand_input",
      "name": "Ligand file",
      "format": "sdf"
    },
    {
      "type": "file",
      "id": "protein_input",
      "name": "Protein file",
      "format": "pdb"
    },
    {
      "type": "file",
      "id": "crystal_input",
      "name": "Crystal ligand file (optional)",
      "format": "sdf",
      "optional": true
    },
    {
      "type": "table",
      "id": "validation_results",
      "name": "Validation Results",
      "description": "Results of PoseBusters validation checks",
      "columns": [
        {
          "id": "ligand_id",
          "name": "Ligand ID",
          "type": "string",
          "description": "Identifier of the validated ligand"
        },
        {
          "id": "status",
          "name": "Status",
          "type": "string",
          "description": "Validation status (✅ for pass, ❌ for fail)",
          "enum": ["✅", "❌"]
        },
        {
          "id": "passed/total",
          "name": "Tests Passed",
          "type": "string",
          "description": "Number of passed tests vs total tests (format: X/Y)"
        },
        {
          "id": "details",
          "name": "Details",
          "type": "string",
          "description": "List of failed tests or 'All tests passed'"
        }
      ],
      "rows": []
    }
  ],
  "actions": [
    {
      "name": "validate_pose",
      "description": "Validate ligand–protein structure",
      "parameters": {
        "ligand_input": "ligand_input",
        "protein_input": "protein_input"
      },
      "output": {
        "object_id": "validation_results",
        "type": "table"
      }
    },
    {
      "name": "redocking_validation",
      "description": "Validate redocking using a reference ligand",
      "parameters": {
        "ligand_input": "ligand_input",
        "crystal_input": "crystal_input",
        "protein_input": "protein_input"
      },
      "output": {
        "object_id": "validation_results",
        "type": "table"
      }
    }
  ]
}