@cyanheads/pubchem-mcp-server 0.5.0 → 0.5.2

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Files changed (35) hide show
  1. package/README.md +7 -4
  2. package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js +1 -1
  3. package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js.map +1 -1
  4. package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts +11 -1
  5. package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts.map +1 -1
  6. package/dist/mcp-server/tools/definitions/get-compound-details.tool.js +147 -21
  7. package/dist/mcp-server/tools/definitions/get-compound-details.tool.js.map +1 -1
  8. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.d.ts +14 -0
  9. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.d.ts.map +1 -1
  10. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js +101 -12
  11. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js.map +1 -1
  12. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.d.ts +3 -0
  13. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.d.ts.map +1 -1
  14. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js +60 -16
  15. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js.map +1 -1
  16. package/dist/mcp-server/tools/definitions/index.d.ts +34 -1
  17. package/dist/mcp-server/tools/definitions/index.d.ts.map +1 -1
  18. package/dist/mcp-server/tools/definitions/search-assays.tool.d.ts +3 -0
  19. package/dist/mcp-server/tools/definitions/search-assays.tool.d.ts.map +1 -1
  20. package/dist/mcp-server/tools/definitions/search-assays.tool.js +41 -16
  21. package/dist/mcp-server/tools/definitions/search-assays.tool.js.map +1 -1
  22. package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts +3 -0
  23. package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts.map +1 -1
  24. package/dist/mcp-server/tools/definitions/search-compounds.tool.js +65 -33
  25. package/dist/mcp-server/tools/definitions/search-compounds.tool.js.map +1 -1
  26. package/dist/services/pubchem/pubchem-client.d.ts +29 -8
  27. package/dist/services/pubchem/pubchem-client.d.ts.map +1 -1
  28. package/dist/services/pubchem/pubchem-client.js +102 -37
  29. package/dist/services/pubchem/pubchem-client.js.map +1 -1
  30. package/dist/services/pubchem/types.d.ts +51 -0
  31. package/dist/services/pubchem/types.d.ts.map +1 -1
  32. package/dist/services/pubchem/types.js.map +1 -1
  33. package/manifest.json +1 -1
  34. package/package.json +1 -1
  35. package/server.json +3 -3
package/README.md CHANGED
@@ -7,7 +7,7 @@
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  <div align="center">
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- [![Version](https://img.shields.io/badge/Version-0.5.0-blue.svg?style=flat-square)](./CHANGELOG.md) [![License](https://img.shields.io/badge/License-Apache%202.0-orange.svg?style=flat-square)](./LICENSE) [![Docker](https://img.shields.io/badge/Docker-ghcr.io-2496ED?style=flat-square&logo=docker&logoColor=white)](https://github.com/users/cyanheads/packages/container/package/pubchem-mcp-server) [![MCP SDK](https://img.shields.io/badge/MCP%20SDK-^1.29.0-green.svg?style=flat-square)](https://modelcontextprotocol.io/) [![npm](https://img.shields.io/npm/v/@cyanheads/pubchem-mcp-server?style=flat-square&logo=npm&logoColor=white)](https://www.npmjs.com/package/@cyanheads/pubchem-mcp-server) [![TypeScript](https://img.shields.io/badge/TypeScript-^7.0.2-3178C6.svg?style=flat-square)](https://www.typescriptlang.org/) [![Bun](https://img.shields.io/badge/Bun-^1.3.0-f472b6.svg?style=flat-square)](https://bun.sh/)
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+ [![Version](https://img.shields.io/badge/Version-0.5.2-blue.svg?style=flat-square)](./CHANGELOG.md) [![License](https://img.shields.io/badge/License-Apache%202.0-orange.svg?style=flat-square)](./LICENSE) [![Docker](https://img.shields.io/badge/Docker-ghcr.io-2496ED?style=flat-square&logo=docker&logoColor=white)](https://github.com/users/cyanheads/packages/container/package/pubchem-mcp-server) [![MCP SDK](https://img.shields.io/badge/MCP%20SDK-^1.29.0-green.svg?style=flat-square)](https://modelcontextprotocol.io/) [![npm](https://img.shields.io/npm/v/@cyanheads/pubchem-mcp-server?style=flat-square&logo=npm&logoColor=white)](https://www.npmjs.com/package/@cyanheads/pubchem-mcp-server) [![TypeScript](https://img.shields.io/badge/TypeScript-^7.0.2-3178C6.svg?style=flat-square)](https://www.typescriptlang.org/) [![Bun](https://img.shields.io/badge/Bun-^1.3.0-f472b6.svg?style=flat-square)](https://bun.sh/)
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  </div>
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@@ -52,6 +52,7 @@ Search PubChem for chemical compounds across five search modes.
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  - **Formula search** — find compounds by molecular formula in Hill notation
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  - **Substructure/superstructure** — find compounds containing or contained within a query structure
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  - **2D similarity** — find structurally similar compounds by Tanimoto similarity (configurable threshold)
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+ - Caps at 200 CIDs per page; `offset` pages further, to a ceiling of 10,000. Identifier lookups page over the set already resolved; formula and structure searches widen their bounded upstream request to reach a page, so deep pages cost more upstream
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  - Optionally hydrate results with properties to avoid a follow-up details call
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  ---
@@ -62,8 +63,9 @@ Get detailed compound information by CID.
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  - Batches up to 100 CIDs in a single request
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  - 27 available properties: molecular weight, SMILES, InChIKey, XLogP, TPSA, complexity, stereo counts, and more
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- - Optionally includes textual descriptions (pharmacology, mechanism, therapeutic use) from PUG View
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- - Optionally includes all known synonyms (trade names, systematic names, registry numbers)
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+ - Optionally includes textual descriptions (pharmacology, mechanism, therapeutic use) from PUG View — fetched for the first 10 CIDs of a batch, with the skipped CIDs named in the response
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+ - Optionally includes known synonyms (trade names, systematic names, registry numbers)
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+ - Synonyms and descriptions are paged: `synonymOffset` and `descriptionOffset` window every compound in the batch at the same position, reaching the entries past a page
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  - Optionally computes drug-likeness assessment (Lipinski Rule of Five + Veber rules) from fetched properties
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  - Optionally fetches pharmacological classification (FDA classes, mechanisms of action, MeSH classes, ATC codes)
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@@ -75,7 +77,7 @@ Get a compound's bioactivity profile from PubChem BioAssay.
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  - Returns assay outcomes (Active/Inactive/Inconclusive), target info (protein accessions, NCBI Gene IDs), and quantitative values (IC50, EC50, Ki)
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  - Filter by outcome and/or a specific molecular target (NCBI Gene ID or protein accession)
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- - Caps at 100 results per request (well-studied compounds may have thousands)
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+ - Caps at 100 results per page; `offset` reaches the rest (well-studied compounds may have thousands)
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  ---
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@@ -95,6 +97,7 @@ Get a compound's interaction data by CID.
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  - Drug-drug interactions (DrugBank), drug-food interactions, and chemical-target binding/activity (BindingDB, ChEMBL, and others)
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  - Select which interaction kinds to fetch and cap entries per kind
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+ - Paged per kind: each reports its source-record total and its own `nextOffset`, and `offset` reaches the records past a page
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  - Each entry carries its originating source — coverage is richest for approved drugs
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  ---
@@ -9,7 +9,7 @@ const RESOURCE_XREF_TYPES = ['RN', 'RegistryID', 'PubMedID'];
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  const MAX_PER_TYPE = 25;
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  export const compoundXrefsResource = resource('pubchem://compound/{cid}/xrefs', {
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  name: 'pubchem-compound-xrefs',
12
- description: 'External cross-references (CAS RN, registry IDs, PubMed) for a PubChem compound by CID, up to 25 per type. Use pubchem_get_compound_xrefs for the full set of xref types and a higher per-type cap.',
12
+ description: 'External cross-references (CAS RN, registry IDs, PubMed) for a PubChem compound by CID, up to 25 per type. Use pubchem_get_compound_xrefs for the full set of xref types, a higher per-type cap, and to page through the rest with offset.',
13
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  mimeType: 'application/json',
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  params: z.object({
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  cid: z.coerce.number().int().positive().describe('PubChem Compound ID.'),
@@ -1 +1 @@
1
- {"version":3,"file":"compound-xrefs.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-xrefs.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,0FAA0F;AAC1F,MAAM,mBAAmB,GAAG,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,CAAU,CAAC;AACtE,MAAM,YAAY,GAAG,EAAE,CAAC;AAExB,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT,qMAAqM;IACvM,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,KAAK,GAA8E,EAAE,CAAC;QAC5F,KAAK,MAAM,IAAI,IAAI,mBAAmB,EAAE,CAAC;YACvC,MAAM,GAAG,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,GAAG,EAAE,IAAI,CAAC,CAAC;YACpD,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;gBACnB,KAAK,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,GAAG,EAAE,GAAG,CAAC,KAAK,CAAC,CAAC,EAAE,YAAY,CAAC,EAAE,cAAc,EAAE,GAAG,CAAC,MAAM,EAAE,CAAC,CAAC;YACpF,CAAC;QACH,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,KAAK,EAAE,CAAC;IACpC,CAAC;CACF,CAAC,CAAC"}
1
+ {"version":3,"file":"compound-xrefs.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-xrefs.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,0FAA0F;AAC1F,MAAM,mBAAmB,GAAG,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,CAAU,CAAC;AACtE,MAAM,YAAY,GAAG,EAAE,CAAC;AAExB,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT,4OAA4O;IAC9O,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,KAAK,GAA8E,EAAE,CAAC;QAC5F,KAAK,MAAM,IAAI,IAAI,mBAAmB,EAAE,CAAC;YACvC,MAAM,GAAG,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,GAAG,EAAE,IAAI,CAAC,CAAC;YACpD,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;gBACnB,KAAK,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,GAAG,EAAE,GAAG,CAAC,KAAK,CAAC,CAAC,EAAE,YAAY,CAAC,EAAE,cAAc,EAAE,GAAG,CAAC,MAAM,EAAE,CAAC,CAAC;YACpF,CAAC;QACH,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,KAAK,EAAE,CAAC;IACpC,CAAC;CACF,CAAC,CAAC"}
@@ -10,8 +10,10 @@ export declare const getCompoundDetails: import("@cyanheads/mcp-ts-core").ToolDe
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  [x: string]: string;
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  }>>>;
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  includeDescription: z.ZodDefault<z.ZodBoolean>;
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+ descriptionOffset: z.ZodDefault<z.ZodNumber>;
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  maxDescriptions: z.ZodDefault<z.ZodNumber>;
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  includeSynonyms: z.ZodDefault<z.ZodBoolean>;
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+ synonymOffset: z.ZodDefault<z.ZodNumber>;
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  maxSynonyms: z.ZodDefault<z.ZodNumber>;
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  includeDrugLikeness: z.ZodDefault<z.ZodBoolean>;
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  includeClassification: z.ZodDefault<z.ZodBoolean>;
@@ -76,5 +78,13 @@ export declare const getCompoundDetails: import("@cyanheads/mcp-ts-core").ToolDe
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  meshClasses: z.ZodArray<z.ZodString>;
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  }, z.core.$strip>>;
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  }, z.core.$strip>>;
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- }, z.core.$strip>, undefined, undefined>;
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+ }, z.core.$strip>, undefined, {
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+ readonly enrichedCids: z.ZodOptional<z.ZodArray<z.ZodNumber>>;
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+ readonly skippedCids: z.ZodOptional<z.ZodArray<z.ZodNumber>>;
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+ readonly synonymOffset: z.ZodOptional<z.ZodNumber>;
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+ readonly nextSynonymOffset: z.ZodOptional<z.ZodNumber>;
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+ readonly descriptionOffset: z.ZodOptional<z.ZodNumber>;
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+ readonly nextDescriptionOffset: z.ZodOptional<z.ZodNumber>;
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+ readonly notice: z.ZodOptional<z.ZodString>;
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+ }>;
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  //# sourceMappingURL=get-compound-details.tool.d.ts.map
@@ -1 +1 @@
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- {"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AA4GjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;wCAuZ7B,CAAC"}
1
+ {"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAmHjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAijB7B,CAAC"}
@@ -93,10 +93,16 @@ function computeDrugLikeness(properties) {
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  veber: { rotatableBonds, tpsa, violations: veberViolations },
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  };
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  }
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+ /**
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+ * PUG View is a per-CID endpoint, so descriptions and classification fan out one request per
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+ * compound. The batch accepts up to 100 CIDs; this bounds that fan-out. CIDs past it come back
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+ * without descriptions or classification — disclosed via enrichment (#40).
100
+ */
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+ const PUG_VIEW_CID_CAP = 10;
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  // ── Tool definition ────────────────────────────────────────────────────
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  export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  title: 'Get Compound Details',
99
- description: 'Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), all known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Accepts up to 100 CIDs per call.',
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+ description: 'Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Accepts up to 100 CIDs per call.',
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  annotations: {
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  readOnlyHint: true,
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  idempotentHint: true,
@@ -115,25 +121,37 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  includeDescription: z
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  .boolean()
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  .default(false)
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- .describe('Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions.'),
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+ .describe(`Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — paged via descriptionOffset/maxDescriptions. Fetched only for the first ${PUG_VIEW_CID_CAP} CIDs in the batch; remaining CIDs return without descriptions and are listed in the response's skippedCids.`),
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+ descriptionOffset: z
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+ .number()
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+ .int()
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+ .min(0)
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+ .default(0)
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+ .describe("Zero-based index of the first description to return within each compound's description list. The same offset is applied to every compound in the batch. Pass the nextDescriptionOffset from a previous call to read the following page. Default: 0."),
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  maxDescriptions: z
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  .number()
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  .int()
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  .min(1)
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  .max(20)
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  .default(3)
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- .describe('Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3.'),
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+ .describe('Max number of distinct description entries per compound per page (1-20). PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3.'),
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  includeSynonyms: z
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  .boolean()
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  .default(false)
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- .describe('Fetch all known names and synonyms (trade names, systematic names, registry numbers). Slower for large CID lists.'),
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+ .describe('Fetch known names and synonyms (trade names, systematic names, registry numbers), paged via synonymOffset/maxSynonyms. Fetched for every found CID in the batch. Slower for large CID lists.'),
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+ synonymOffset: z
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+ .number()
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+ .int()
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+ .min(0)
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+ .default(0)
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+ .describe("Zero-based index of the first synonym to return within each compound's synonym list. The same offset is applied to every compound in the batch. Pass the nextSynonymOffset from a previous call to read the following page. Default: 0."),
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  maxSynonyms: z
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  .number()
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  .int()
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  .min(1)
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  .max(100)
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  .default(20)
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- .describe('Max synonyms returned per compound (1-100). PubChem lists hundreds for common drugs; capped to keep the response focused. Default: 20.'),
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+ .describe('Max synonyms returned per compound per page (1-100). PubChem lists hundreds for common drugs; use synonymOffset to reach the ones past this page. Default: 20.'),
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  includeDrugLikeness: z
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  .boolean()
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  .default(false)
@@ -141,7 +159,7 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  includeClassification: z
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  .boolean()
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  .default(false)
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- .describe('Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification.'),
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+ .describe(`Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first ${PUG_VIEW_CID_CAP} CIDs in the batch; remaining CIDs return without classification and are listed in the response's skippedCids.`),
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  }),
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  output: z.object({
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  compounds: z
@@ -165,16 +183,19 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  })
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  .describe('Description entry with optional source attribution.'))
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  .optional()
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- .describe('Textual descriptions, deduplicated and capped at maxDescriptions. Each entry carries optional source attribution.'),
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+ .describe('Textual descriptions on this page, deduplicated then windowed by descriptionOffset/maxDescriptions. Each entry carries optional source attribution. Empty when descriptionOffset runs past descriptionsTotal.'),
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  descriptionsTotal: z
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  .number()
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  .optional()
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- .describe('Total distinct descriptions available before truncation. Larger than descriptions.length when more sources exist — increase maxDescriptions to see them.'),
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- synonyms: z.array(z.string()).optional().describe('Known names and synonyms.'),
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+ .describe('Total distinct descriptions available for this compound, across all pages. Larger than descriptions.length when more sources exist — raise maxDescriptions or page with descriptionOffset to see them.'),
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+ synonyms: z
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+ .array(z.string())
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+ .optional()
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+ .describe('Known names and synonyms on this page, windowed by synonymOffset/maxSynonyms. Empty when synonymOffset runs past synonymsTotal.'),
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  synonymsTotal: z
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  .number()
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  .optional()
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- .describe('Total synonyms available before truncation. Larger than synonyms.length when more exist — increase maxSynonyms to see them.'),
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+ .describe('Total synonyms available for this compound, across all pages. Larger than synonyms.length when more exist — raise maxSynonyms or page with synonymOffset to see them.'),
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  drugLikeness: drugLikenessSchema
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  .optional()
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  .describe('Drug-likeness assessment. lipinski.violations ≤ 1 and veber.violations = 0 → pass.'),
@@ -185,6 +206,54 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  .describe('Per-CID compound detail record.'))
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  .describe('Compound detail records.'),
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  }),
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+ // Agent-facing context for the two things a per-compound record cannot say on its own:
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+ // which CIDs the PUG View fan-out reached (#40), and where the synonym/description windows
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+ // sit within each compound's full list (#38). Both are batch-wide — one offset and one cap
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+ // apply to every compound — so they belong here rather than repeated per record. Reaches
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+ // structuredContent and content[]; keys disjoint from output (compounds lives there).
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+ //
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+ // A full page is exactly maxSynonyms/maxDescriptions long, so one nextOffset serves every
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+ // compound that still has entries left, whatever its individual total.
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+ enrichment: {
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+ enrichedCids: z
219
+ .array(z.number())
220
+ .optional()
221
+ .describe('CIDs whose descriptions and classification were fetched. Present only when the batch exceeded the per-call fan-out limit and other CIDs were skipped.'),
222
+ skippedCids: z
223
+ .array(z.number())
224
+ .optional()
225
+ .describe('CIDs found in PubChem whose descriptions and classification were NOT fetched because the batch exceeded the per-call fan-out limit. Their absence from a record means "not requested", not "PubChem has none" — re-request these CIDs in a follow-up call. Present only when CIDs were skipped.'),
226
+ synonymOffset: z
227
+ .number()
228
+ .optional()
229
+ .describe("Zero-based index of the first synonym returned within each compound's list. Present when includeSynonyms is true."),
230
+ nextSynonymOffset: z
231
+ .number()
232
+ .optional()
233
+ .describe('synonymOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further synonyms.'),
234
+ descriptionOffset: z
235
+ .number()
236
+ .optional()
237
+ .describe("Zero-based index of the first description returned within each compound's list. Present when includeDescription is true."),
238
+ nextDescriptionOffset: z
239
+ .number()
240
+ .optional()
241
+ .describe('descriptionOffset to pass on the next call to continue past this page. Omitted when no compound in the batch has further descriptions.'),
242
+ notice: z
243
+ .string()
244
+ .optional()
245
+ .describe('Recovery guidance covering the skipped CIDs, an offset that runs past every compound, and pages that remain. Absent when nothing was skipped or truncated.'),
246
+ },
247
+ // Both fields are optional, so `render` sees `number[] | undefined` at the type level; the
248
+ // framework only calls it for a populated field.
249
+ enrichmentTrailer: {
250
+ enrichedCids: {
251
+ render: (cids) => `**Descriptions/classification fetched for:** CID ${(cids ?? []).join(', ')}`,
252
+ },
253
+ skippedCids: {
254
+ render: (cids) => `**Descriptions/classification skipped for:** CID ${(cids ?? []).join(', ')}`,
255
+ },
256
+ },
188
257
  async handler(input, ctx) {
189
258
  const client = getPubChemClient();
190
259
  const requestedProps = input.properties ?? [...DEFAULT_PROPERTIES];
@@ -207,12 +276,14 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
207
276
  return false;
208
277
  return Object.keys(row).some((k) => k !== 'CID');
209
278
  };
210
- // PUG View calls (per-CID, capped at 10) — skip CIDs that aren't in PubChem
279
+ // PUG View calls (per-CID, capped) — skip CIDs that aren't in PubChem
211
280
  const foundCids = input.cids.filter(isFound);
212
- const viewCids = foundCids.slice(0, 10);
213
- if ((input.includeDescription || input.includeClassification) &&
214
- viewCids.length < foundCids.length) {
215
- ctx.log.info('PUG View fetch capped at 10 CIDs', {
281
+ const viewCids = foundCids.slice(0, PUG_VIEW_CID_CAP);
282
+ const skippedViewCids = foundCids.slice(PUG_VIEW_CID_CAP);
283
+ const viewCapEngaged = (input.includeDescription || input.includeClassification) && skippedViewCids.length > 0;
284
+ if (viewCapEngaged) {
285
+ ctx.log.info('PUG View fetch capped', {
286
+ cap: PUG_VIEW_CID_CAP,
216
287
  requested: foundCids.length,
217
288
  fetching: viewCids.length,
218
289
  });
@@ -251,12 +322,12 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
251
322
  return compound;
252
323
  const allDescs = descMap?.get(cid);
253
324
  if (allDescs && allDescs.length > 0) {
254
- compound.descriptions = allDescs.slice(0, input.maxDescriptions);
325
+ compound.descriptions = allDescs.slice(input.descriptionOffset, input.descriptionOffset + input.maxDescriptions);
255
326
  compound.descriptionsTotal = allDescs.length;
256
327
  }
257
328
  const syns = synMap?.get(cid);
258
329
  if (syns) {
259
- compound.synonyms = syns.slice(0, input.maxSynonyms);
330
+ compound.synonyms = syns.slice(input.synonymOffset, input.synonymOffset + input.maxSynonyms);
260
331
  compound.synonymsTotal = syns.length;
261
332
  }
262
333
  if (input.includeDrugLikeness)
@@ -266,6 +337,40 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
266
337
  compound.classification = cls;
267
338
  return compound;
268
339
  });
340
+ const notices = [];
341
+ // #40 — the PUG View fan-out cap is otherwise invisible: a capped-out CID looks exactly
342
+ // like a compound PubChem has no description for.
343
+ if (viewCapEngaged) {
344
+ ctx.enrich({ enrichedCids: viewCids, skippedCids: skippedViewCids });
345
+ notices.push(`Descriptions and classification were fetched for the first ${viewCids.length} of ${foundCids.length} found CIDs (limit: ${PUG_VIEW_CID_CAP} per call). CID ${skippedViewCids.join(', ')} returned without them — re-request those CIDs in a follow-up call.`);
346
+ }
347
+ if (input.includeSynonyms) {
348
+ const page = listPage([...(synMap?.values() ?? [])].map((s) => s.length), input.synonymOffset, input.maxSynonyms);
349
+ ctx.enrich({ synonymOffset: input.synonymOffset });
350
+ if (page.hasMore)
351
+ ctx.enrich({ nextSynonymOffset: page.nextOffset });
352
+ if (page.allEmpty) {
353
+ notices.push(`synonymOffset ${input.synonymOffset} is past every compound in this batch — the longest synonym list has ${page.largestTotal} entries. Pass a synonymOffset below ${page.largestTotal}.`);
354
+ }
355
+ else if (page.hasMore) {
356
+ notices.push(`More synonyms remain — pass synonymOffset=${page.nextOffset} to continue.`);
357
+ }
358
+ }
359
+ if (input.includeDescription) {
360
+ const page = listPage([...(descMap?.values() ?? [])].map((d) => d.length), input.descriptionOffset, input.maxDescriptions);
361
+ ctx.enrich({ descriptionOffset: input.descriptionOffset });
362
+ if (page.hasMore)
363
+ ctx.enrich({ nextDescriptionOffset: page.nextOffset });
364
+ if (page.allEmpty) {
365
+ notices.push(`descriptionOffset ${input.descriptionOffset} is past every compound in this batch — the longest description list has ${page.largestTotal} entries. Pass a descriptionOffset below ${page.largestTotal}.`);
366
+ }
367
+ else if (page.hasMore) {
368
+ notices.push(`More descriptions remain — pass descriptionOffset=${page.nextOffset} to continue.`);
369
+ }
370
+ }
371
+ // One notice field, so the sources are composed rather than overwriting one another.
372
+ if (notices.length > 0)
373
+ ctx.enrich.notice(notices.join(' '));
269
374
  return { compounds };
270
375
  },
271
376
  format(result) {
@@ -391,7 +496,12 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
391
496
  }
392
497
  blocks.push(lines.join('\n'));
393
498
  }
394
- // Descriptions (with source attribution; truncated to maxDescriptions)
499
+ // An empty list with a non-zero total means the offset ran past this compound —
500
+ // distinct from having no descriptions at all, which omits the field entirely.
501
+ if (c.descriptions?.length === 0) {
502
+ blocks.push(`\n**Descriptions** (${c.descriptionsTotal ?? 0} total): none at this descriptionOffset`);
503
+ }
504
+ // Descriptions (with source attribution; windowed by descriptionOffset/maxDescriptions)
395
505
  if (c.descriptions && c.descriptions.length > 0) {
396
506
  const total = c.descriptionsTotal ?? c.descriptions.length;
397
507
  const shown = c.descriptions.length;
@@ -409,15 +519,18 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
409
519
  }
410
520
  const more = total - shown;
411
521
  if (more > 0) {
412
- descLines.push(`_+${more} more description${more === 1 ? '' : 's'} from other sources — increase maxDescriptions to see them._`);
522
+ descLines.push(`_+${more} more description${more === 1 ? '' : 's'} from other sources — raise maxDescriptions or page with descriptionOffset to see them._`);
413
523
  }
414
524
  blocks.push(descLines.join('\n\n'));
415
525
  }
416
- // Synonyms (capped at maxSynonyms in the handler; total reported)
526
+ if (c.synonyms?.length === 0) {
527
+ blocks.push(`\n**Synonyms** (${c.synonymsTotal ?? 0} total): none at this synonymOffset`);
528
+ }
529
+ // Synonyms (windowed by synonymOffset/maxSynonyms in the handler; total reported)
417
530
  if (c.synonyms && c.synonyms.length > 0) {
418
531
  const total = c.synonymsTotal ?? c.synonyms.length;
419
532
  const more = total - c.synonyms.length;
420
- const suffix = more > 0 ? ` (+${more} more)` : '';
533
+ const suffix = more > 0 ? ` (+${more} more not on this page)` : '';
421
534
  /**
422
535
  * Pipe-separated: CAS-style inverted names ("Benzoic acid, 2-(acetyloxy)-") carry
423
536
  * their own ", ", which would split one synonym into two. " | " is this formatter's
@@ -434,6 +547,19 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
434
547
  return [{ type: 'text', text: blocks.join('\n') }];
435
548
  },
436
549
  });
550
+ /**
551
+ * Batch-wide page state for one of the per-compound lists. `totals` holds each compound's
552
+ * full list length; a page is windowed at the same offset and cap for every compound.
553
+ */
554
+ function listPage(totals, offset, cap) {
555
+ const largestTotal = totals.reduce((max, t) => Math.max(max, t), 0);
556
+ return {
557
+ allEmpty: largestTotal > 0 && totals.every((t) => t <= offset),
558
+ hasMore: totals.some((t) => t > offset + cap),
559
+ largestTotal,
560
+ nextOffset: offset + cap,
561
+ };
562
+ }
437
563
  function formatRules(rules) {
438
564
  return rules
439
565
  .map(([label, r]) => {
@@ -1 +1 @@
1
- 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1
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@@ -10,6 +10,7 @@ export declare const getCompoundInteractions: import("@cyanheads/mcp-ts-core").T
10
10
  "drug-food": "drug-food";
11
11
  target: "target";
12
12
  }>>>;
13
+ offset: z.ZodDefault<z.ZodNumber>;
13
14
  maxEntries: z.ZodDefault<z.ZodNumber>;
14
15
  }, z.core.$strip>, z.ZodObject<{
15
16
  cid: z.ZodNumber;
@@ -23,9 +24,22 @@ export declare const getCompoundInteractions: import("@cyanheads/mcp-ts-core").T
23
24
  source: z.ZodString;
24
25
  text: z.ZodString;
25
26
  }, z.core.$strip>>;
27
+ paging: z.ZodArray<z.ZodObject<{
28
+ kind: z.ZodEnum<{
29
+ "drug-drug": "drug-drug";
30
+ "drug-food": "drug-food";
31
+ target: "target";
32
+ }>;
33
+ returnedCount: z.ZodNumber;
34
+ totalRecords: z.ZodNumber;
35
+ nextOffset: z.ZodOptional<z.ZodNumber>;
36
+ truncated: z.ZodBoolean;
37
+ }, z.core.$strip>>;
26
38
  }, z.core.$strip>, undefined, {
27
39
  readonly requestedKinds: z.ZodString;
28
40
  readonly returnedCount: z.ZodNumber;
41
+ readonly offset: z.ZodNumber;
42
+ readonly nextOffset: z.ZodOptional<z.ZodNumber>;
29
43
  readonly failedKinds: z.ZodOptional<z.ZodString>;
30
44
  readonly notice: z.ZodOptional<z.ZodString>;
31
45
  }>;
@@ -1 +1 @@
1
- {"version":3,"file":"get-compound-interactions.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-interactions.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIjD,eAAO,MAAM,uBAAuB;;;;;;;;;;;;;;;;;;;;;;;;;EA+HlC,CAAC"}
1
+ {"version":3,"file":"get-compound-interactions.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-interactions.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIjD,eAAO,MAAM,uBAAuB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EA+OlC,CAAC"}