@cyanheads/pubchem-mcp-server 0.6.4 → 0.6.5

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Files changed (49) hide show
  1. package/AGENTS.md +1 -1
  2. package/CLAUDE.md +1 -1
  3. package/README.md +4 -2
  4. package/changelog/0.6.x/0.6.5.md +22 -0
  5. package/dist/mcp-server/resources/definitions/assay.resource.js +2 -2
  6. package/dist/mcp-server/resources/definitions/assay.resource.js.map +1 -1
  7. package/dist/mcp-server/resources/definitions/compound-bioactivity.resource.js +2 -2
  8. package/dist/mcp-server/resources/definitions/compound-bioactivity.resource.js.map +1 -1
  9. package/dist/mcp-server/resources/definitions/compound-image.resource.js +2 -2
  10. package/dist/mcp-server/resources/definitions/compound-image.resource.js.map +1 -1
  11. package/dist/mcp-server/resources/definitions/compound-safety.resource.js +2 -2
  12. package/dist/mcp-server/resources/definitions/compound-safety.resource.js.map +1 -1
  13. package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js +2 -2
  14. package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js.map +1 -1
  15. package/dist/mcp-server/resources/definitions/compound.resource.js +2 -2
  16. package/dist/mcp-server/resources/definitions/compound.resource.js.map +1 -1
  17. package/dist/mcp-server/tools/definitions/get-bioactivity.tool.js +1 -1
  18. package/dist/mcp-server/tools/definitions/get-bioactivity.tool.js.map +1 -1
  19. package/dist/mcp-server/tools/definitions/get-compound-3d-structure.tool.js +2 -2
  20. package/dist/mcp-server/tools/definitions/get-compound-3d-structure.tool.js.map +1 -1
  21. package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts.map +1 -1
  22. package/dist/mcp-server/tools/definitions/get-compound-details.tool.js +4 -4
  23. package/dist/mcp-server/tools/definitions/get-compound-details.tool.js.map +1 -1
  24. package/dist/mcp-server/tools/definitions/get-compound-image.tool.js +1 -1
  25. package/dist/mcp-server/tools/definitions/get-compound-image.tool.js.map +1 -1
  26. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.d.ts.map +1 -1
  27. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js +1 -1
  28. package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js.map +1 -1
  29. package/dist/mcp-server/tools/definitions/get-compound-safety.tool.js +1 -1
  30. package/dist/mcp-server/tools/definitions/get-compound-safety.tool.js.map +1 -1
  31. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js +1 -1
  32. package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js.map +1 -1
  33. package/dist/mcp-server/tools/definitions/get-summary.tool.js +1 -1
  34. package/dist/mcp-server/tools/definitions/get-summary.tool.js.map +1 -1
  35. package/dist/mcp-server/tools/definitions/index.d.ts +11 -0
  36. package/dist/mcp-server/tools/definitions/index.d.ts.map +1 -1
  37. package/dist/mcp-server/tools/definitions/search-assays.tool.js +1 -1
  38. package/dist/mcp-server/tools/definitions/search-assays.tool.js.map +1 -1
  39. package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts +11 -0
  40. package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts.map +1 -1
  41. package/dist/mcp-server/tools/definitions/search-compounds.tool.js +85 -37
  42. package/dist/mcp-server/tools/definitions/search-compounds.tool.js.map +1 -1
  43. package/dist/services/pubchem/pubchem-client.d.ts +40 -26
  44. package/dist/services/pubchem/pubchem-client.d.ts.map +1 -1
  45. package/dist/services/pubchem/pubchem-client.js +206 -99
  46. package/dist/services/pubchem/pubchem-client.js.map +1 -1
  47. package/manifest.json +1 -1
  48. package/package.json +2 -2
  49. package/server.json +3 -3
@@ -93,7 +93,7 @@ export const getCompoundXrefs = tool('pubchem_get_compound_xrefs', {
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  // Sequential per type to avoid rate limit spikes
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  const xrefs = [];
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  for (const xrefType of input.xrefTypes) {
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- const allIds = await client.getXrefs(input.cid, xrefType);
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+ const allIds = await client.getXrefs(input.cid, xrefType, ctx.signal);
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  const totalAvailable = allIds.length;
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  // Offset is applied client-side: PubChem's xref endpoint returns the whole list for a
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  // type in one response, so getXrefs already holds every ID.
@@ -1 +1 @@
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- 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1
+ 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@@ -86,7 +86,7 @@ export const getSummary = tool('pubchem_get_summary', {
86
86
  async handler(input, ctx) {
87
87
  const client = getPubChemClient();
88
88
  const summaries = await Promise.all(input.identifiers.map(async (id) => {
89
- const raw = await client.getEntitySummary(input.entityType, id);
89
+ const raw = await client.getEntitySummary(input.entityType, id, ctx.signal);
90
90
  if (!raw)
91
91
  return { identifier: id, found: false };
92
92
  const data = extractSummary(input.entityType, raw);
@@ -1 +1 @@
1
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@@ -159,6 +159,17 @@ export declare const allToolDefinitions: (import("@cyanheads/mcp-ts-core").ToolD
159
159
  readonly code: import("@cyanheads/mcp-ts-core/errors").JsonRpcErrorCode.ValidationError;
160
160
  readonly when: "structure/similarity search with queryType \"cid\" but query is not a positive integer CID";
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161
  readonly recovery: "Pass a positive integer CID string (e.g. \"2244\"), or set queryType \"smiles\" with a SMILES query.";
162
+ }, {
163
+ readonly reason: "identifier_rejected";
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+ readonly code: import("@cyanheads/mcp-ts-core/errors").JsonRpcErrorCode.ValidationError;
165
+ readonly when: "identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead";
166
+ readonly recovery: "Check each identifier against identifierType: for SMILES, balanced ring closures and parentheses, valid element symbols, and no \"*\" wildcard atoms; otherwise set identifierType to the form the identifiers are in.";
167
+ }, {
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+ readonly reason: "search_query_rejected";
169
+ readonly code: import("@cyanheads/mcp-ts-core/errors").JsonRpcErrorCode.ValidationError;
170
+ readonly thrownBy: "service";
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+ readonly when: "PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 \"Search status indicates failure\" — its answer for a malformed SMILES or formula, a SMILES with a \"*\" wildcard atom, or a CID with no record";
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+ readonly recovery: "Fix the SMILES syntax or remove \"*\" atoms, write the formula in Hill notation (e.g. \"C6H12O6\"), or confirm the CID exists with pubchem_get_compound_details.";
162
173
  }], {
163
174
  readonly searchType: import("zod").ZodString;
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175
  readonly totalFound: import("zod").ZodOptional<import("zod").ZodNumber>;
@@ -1 +1 @@
1
- {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAaH,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;KAW9B,CAAC"}
1
+ {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAaH,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;KAW9B,CAAC"}
@@ -91,7 +91,7 @@ export const searchAssays = tool('pubchem_search_assays', {
91
91
  if (input.targetType === 'geneid' && !/^\d+$/.test(targetQuery)) {
92
92
  throw ctx.fail('invalid_geneid_query', `targetType is "geneid" but targetQuery "${input.targetQuery}" is not a positive integer Gene ID.`, { ...ctx.recoveryFor('invalid_geneid_query') });
93
93
  }
94
- const allAids = await client.searchAssaysByTarget(input.targetType, targetQuery);
94
+ const allAids = await client.searchAssaysByTarget(input.targetType, targetQuery, ctx.signal);
95
95
  const totalFound = allAids.length;
96
96
  // Offset is applied client-side: PubChem's target-to-AID endpoint returns the whole AID
97
97
  // list in one response, so searchAssaysByTarget already holds every match.
@@ -1 +1 @@
1
- {"version":3,"file":"search-assays.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-assays.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,YAAY,GAAG,IAAI,CAAC,uBAAuB,EAAE;IACxD,KAAK,EAAE,eAAe;IACtB,WAAW,EACT,oRAAoR;IACtR,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,UAAU,EAAE,CAAC;aACV,IAAI,CAAC,CAAC,YAAY,EAAE,aAAa,EAAE,QAAQ,EAAE,kBAAkB,CAAC,CAAC;aACjE,QAAQ,CACP,0JAA0J,CAC3J;QACH,WAAW,EAAE,CAAC;aACX,MAAM,EAAE;aACR,QAAQ,CACP,mJAAmJ,CACpJ;QACH,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,OAAO,CAAC,CAAC,CAAC;aACV,QAAQ,CACP,+HAA+H,CAChI;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CACP,8IAA8I,CAC/I;KACJ,CAAC;IACF,oFAAoF;IACpF,kEAAkE;IAClE,YAAY,EAAE,EAAE,KAAK,EAAE,aAAa,EAAE,MAAM,EAAE,aAAa,EAAE;IAC7D,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,IAAI,EAAE,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,QAAQ,CAAC,oBAAoB,CAAC;KACzD,CAAC;IACF,2FAA2F;IAC3F,+DAA+D;IAC/D,mFAAmF;IACnF,UAAU,EAAE;QACV,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,CACP,oFAAoF,CACrF;QACH,WAAW,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,6BAA6B,CAAC;QAC/D,UAAU,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,qDAAqD,CAAC;QACtF,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,6CAA6C,CAAC;QAC1E,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,iGAAiG,CAClG;QACH,SAAS,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,gDAAgD,CAAC;QAC5F,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,6BAA6B,CAAC;QACpE,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sCAAsC,CAAC;QAC3E,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,oKAAoK,CACrK;KACJ;IACD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,oBAAoB;YAC5B,IAAI,EAAE,gBAAgB,CAAC,eAAe;YACtC,IAAI,EAAE,yCAAyC;YAC/C,QAAQ,EACN,yFAAyF;SAC5F;QACD;YACE,MAAM,EAAE,sBAAsB;YAC9B,IAAI,EAAE,gBAAgB,CAAC,eAAe;YACtC,IAAI,EAAE,kEAAkE;YACxE,QAAQ,EACN,6GAA6G;SAChH;KACF;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAElC,sFAAsF;QACtF,MAAM,WAAW,GAAG,KAAK,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC;QAC7C,IAAI,WAAW,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC7B,MAAM,GAAG,CAAC,IAAI,CAAC,oBAAoB,EAAE,SAAS,EAAE;gBAC9C,GAAG,GAAG,CAAC,WAAW,CAAC,oBAAoB,CAAC;aACzC,CAAC,CAAC;QACL,CAAC;QACD,sFAAsF;QACtF,6DAA6D;QAC7D,IAAI,KAAK,CAAC,UAAU,KAAK,QAAQ,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,WAAW,CAAC,EAAE,CAAC;YAChE,MAAM,GAAG,CAAC,IAAI,CACZ,sBAAsB,EACtB,2CAA2C,KAAK,CAAC,WAAW,sCAAsC,EAClG,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,sBAAsB,CAAC,EAAE,CAC/C,CAAC;QACJ,CAAC;QAED,MAAM,OAAO,GAAG,MAAM,MAAM,CAAC,oBAAoB,CAAC,KAAK,CAAC,UAAU,EAAE,WAAW,CAAC,CAAC;QAEjF,MAAM,UAAU,GAAG,OAAO,CAAC,MAAM,CAAC;QAClC,wFAAwF;QACxF,2EAA2E;QAC3E,MAAM,IAAI,GAAG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,MAAM,EAAE,KAAK,CAAC,MAAM,GAAG,KAAK,CAAC,UAAU,CAAC,CAAC;QAC1E,MAAM,UAAU,GAAG,KAAK,CAAC,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC;QAC9C,MAAM,OAAO,GAAG,UAAU,GAAG,UAAU,CAAC;QAExC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,wBAAwB,EAAE;YACrC,UAAU,EAAE,KAAK,CAAC,UAAU;YAC5B,WAAW;YACX,UAAU;YACV,MAAM,EAAE,KAAK,CAAC,MAAM;YACpB,QAAQ,EAAE,IAAI,CAAC,MAAM;SACtB,CAAC,CAAC;QAEH,iFAAiF;QACjF,GAAG,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,KAAK,CAAC,UAAU,EAAE,WAAW,EAAE,UAAU,EAAE,MAAM,EAAE,KAAK,CAAC,MAAM,EAAE,CAAC,CAAC;QAC5F,IAAI,OAAO;YAAE,GAAG,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,CAAC,CAAC;QACxC,IAAI,UAAU,KAAK,CAAC,EAAE,CAAC;YACrB,GAAG,CAAC,MAAM,CAAC,MAAM,CACf,wBAAwB,WAAW,MAAM,KAAK,CAAC,UAAU,yKAAyK,CACnO,CAAC;QACJ,CAAC;aAAM,IAAI,IAAI,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC7B,GAAG,CAAC,MAAM,CAAC,MAAM,CACf,UAAU,KAAK,CAAC,MAAM,gBAAgB,UAAU,sBAAsB,WAAW,2BAA2B,UAAU,GAAG,CAC1H,CAAC;QACJ,CAAC;aAAM,IAAI,OAAO,EAAE,CAAC;YACnB,GAAG,CAAC,MAAM,CAAC,SAAS,CAAC;gBACnB,KAAK,EAAE,IAAI,CAAC,MAAM;gBAClB,GAAG,EAAE,KAAK,CAAC,UAAU;gBACrB,QAAQ,EAAE,gBAAgB,KAAK,CAAC,MAAM,GAAG,CAAC,IAAI,UAAU,OAAO,UAAU,iBAAiB,UAAU,qBAAqB;aAC1H,CAAC,CAAC;QACL,CAAC;QAED,OAAO,EAAE,IAAI,EAAE,CAAC;IAClB,CAAC;IAED,MAAM,CAAC,MAAM;QACX,IAAI,MAAM,CAAC,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YAC3B,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,SAAS,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,EAAE,CAAC,CAAC;QACrE,CAAC;QACD,qFAAqF;QACrF,0CAA0C;QAC1C,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,qBAAqB,EAAE,CAAC,CAAC;IACzD,CAAC;CACF,CAAC,CAAC"}
1
+ {"version":3,"file":"search-assays.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-assays.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,YAAY,GAAG,IAAI,CAAC,uBAAuB,EAAE;IACxD,KAAK,EAAE,eAAe;IACtB,WAAW,EACT,oRAAoR;IACtR,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,UAAU,EAAE,CAAC;aACV,IAAI,CAAC,CAAC,YAAY,EAAE,aAAa,EAAE,QAAQ,EAAE,kBAAkB,CAAC,CAAC;aACjE,QAAQ,CACP,0JAA0J,CAC3J;QACH,WAAW,EAAE,CAAC;aACX,MAAM,EAAE;aACR,QAAQ,CACP,mJAAmJ,CACpJ;QACH,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,OAAO,CAAC,CAAC,CAAC;aACV,QAAQ,CACP,+HAA+H,CAChI;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CACP,8IAA8I,CAC/I;KACJ,CAAC;IACF,oFAAoF;IACpF,kEAAkE;IAClE,YAAY,EAAE,EAAE,KAAK,EAAE,aAAa,EAAE,MAAM,EAAE,aAAa,EAAE;IAC7D,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,IAAI,EAAE,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,QAAQ,CAAC,oBAAoB,CAAC;KACzD,CAAC;IACF,2FAA2F;IAC3F,+DAA+D;IAC/D,mFAAmF;IACnF,UAAU,EAAE;QACV,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,CACP,oFAAoF,CACrF;QACH,WAAW,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,6BAA6B,CAAC;QAC/D,UAAU,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,qDAAqD,CAAC;QACtF,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,6CAA6C,CAAC;QAC1E,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,iGAAiG,CAClG;QACH,SAAS,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,gDAAgD,CAAC;QAC5F,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,6BAA6B,CAAC;QACpE,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sCAAsC,CAAC;QAC3E,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,oKAAoK,CACrK;KACJ;IACD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,oBAAoB;YAC5B,IAAI,EAAE,gBAAgB,CAAC,eAAe;YACtC,IAAI,EAAE,yCAAyC;YAC/C,QAAQ,EACN,yFAAyF;SAC5F;QACD;YACE,MAAM,EAAE,sBAAsB;YAC9B,IAAI,EAAE,gBAAgB,CAAC,eAAe;YACtC,IAAI,EAAE,kEAAkE;YACxE,QAAQ,EACN,6GAA6G;SAChH;KACF;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAElC,sFAAsF;QACtF,MAAM,WAAW,GAAG,KAAK,CAAC,WAAW,CAAC,IAAI,EAAE,CAAC;QAC7C,IAAI,WAAW,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC7B,MAAM,GAAG,CAAC,IAAI,CAAC,oBAAoB,EAAE,SAAS,EAAE;gBAC9C,GAAG,GAAG,CAAC,WAAW,CAAC,oBAAoB,CAAC;aACzC,CAAC,CAAC;QACL,CAAC;QACD,sFAAsF;QACtF,6DAA6D;QAC7D,IAAI,KAAK,CAAC,UAAU,KAAK,QAAQ,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,WAAW,CAAC,EAAE,CAAC;YAChE,MAAM,GAAG,CAAC,IAAI,CACZ,sBAAsB,EACtB,2CAA2C,KAAK,CAAC,WAAW,sCAAsC,EAClG,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,sBAAsB,CAAC,EAAE,CAC/C,CAAC;QACJ,CAAC;QAED,MAAM,OAAO,GAAG,MAAM,MAAM,CAAC,oBAAoB,CAAC,KAAK,CAAC,UAAU,EAAE,WAAW,EAAE,GAAG,CAAC,MAAM,CAAC,CAAC;QAE7F,MAAM,UAAU,GAAG,OAAO,CAAC,MAAM,CAAC;QAClC,wFAAwF;QACxF,2EAA2E;QAC3E,MAAM,IAAI,GAAG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,MAAM,EAAE,KAAK,CAAC,MAAM,GAAG,KAAK,CAAC,UAAU,CAAC,CAAC;QAC1E,MAAM,UAAU,GAAG,KAAK,CAAC,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC;QAC9C,MAAM,OAAO,GAAG,UAAU,GAAG,UAAU,CAAC;QAExC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,wBAAwB,EAAE;YACrC,UAAU,EAAE,KAAK,CAAC,UAAU;YAC5B,WAAW;YACX,UAAU;YACV,MAAM,EAAE,KAAK,CAAC,MAAM;YACpB,QAAQ,EAAE,IAAI,CAAC,MAAM;SACtB,CAAC,CAAC;QAEH,iFAAiF;QACjF,GAAG,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,KAAK,CAAC,UAAU,EAAE,WAAW,EAAE,UAAU,EAAE,MAAM,EAAE,KAAK,CAAC,MAAM,EAAE,CAAC,CAAC;QAC5F,IAAI,OAAO;YAAE,GAAG,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,CAAC,CAAC;QACxC,IAAI,UAAU,KAAK,CAAC,EAAE,CAAC;YACrB,GAAG,CAAC,MAAM,CAAC,MAAM,CACf,wBAAwB,WAAW,MAAM,KAAK,CAAC,UAAU,yKAAyK,CACnO,CAAC;QACJ,CAAC;aAAM,IAAI,IAAI,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC7B,GAAG,CAAC,MAAM,CAAC,MAAM,CACf,UAAU,KAAK,CAAC,MAAM,gBAAgB,UAAU,sBAAsB,WAAW,2BAA2B,UAAU,GAAG,CAC1H,CAAC;QACJ,CAAC;aAAM,IAAI,OAAO,EAAE,CAAC;YACnB,GAAG,CAAC,MAAM,CAAC,SAAS,CAAC;gBACnB,KAAK,EAAE,IAAI,CAAC,MAAM;gBAClB,GAAG,EAAE,KAAK,CAAC,UAAU;gBACrB,QAAQ,EAAE,gBAAgB,KAAK,CAAC,MAAM,GAAG,CAAC,IAAI,UAAU,OAAO,UAAU,iBAAiB,UAAU,qBAAqB;aAC1H,CAAC,CAAC;QACL,CAAC;QAED,OAAO,EAAE,IAAI,EAAE,CAAC;IAClB,CAAC;IAED,MAAM,CAAC,MAAM;QACX,IAAI,MAAM,CAAC,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YAC3B,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,SAAS,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,EAAE,CAAC,CAAC;QACrE,CAAC;QACD,qFAAqF;QACrF,0CAA0C;QAC1C,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,qBAAqB,EAAE,CAAC,CAAC;IACzD,CAAC;CACF,CAAC,CAAC"}
@@ -59,6 +59,17 @@ export declare const searchCompounds: import("@cyanheads/mcp-ts-core").ToolDefin
59
59
  readonly code: JsonRpcErrorCode.ValidationError;
60
60
  readonly when: "structure/similarity search with queryType \"cid\" but query is not a positive integer CID";
61
61
  readonly recovery: "Pass a positive integer CID string (e.g. \"2244\"), or set queryType \"smiles\" with a SMILES query.";
62
+ }, {
63
+ readonly reason: "identifier_rejected";
64
+ readonly code: JsonRpcErrorCode.ValidationError;
65
+ readonly when: "identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead";
66
+ readonly recovery: "Check each identifier against identifierType: for SMILES, balanced ring closures and parentheses, valid element symbols, and no \"*\" wildcard atoms; otherwise set identifierType to the form the identifiers are in.";
67
+ }, {
68
+ readonly reason: "search_query_rejected";
69
+ readonly code: JsonRpcErrorCode.ValidationError;
70
+ readonly thrownBy: "service";
71
+ readonly when: "PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 \"Search status indicates failure\" — its answer for a malformed SMILES or formula, a SMILES with a \"*\" wildcard atom, or a CID with no record";
72
+ readonly recovery: "Fix the SMILES syntax or remove \"*\" atoms, write the formula in Hill notation (e.g. \"C6H12O6\"), or confirm the CID exists with pubchem_get_compound_details.";
62
73
  }], {
63
74
  readonly searchType: z.ZodString;
64
75
  readonly totalFound: z.ZodOptional<z.ZodNumber>;
@@ -1 +1 @@
1
- {"version":3,"file":"search-compounds.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-compounds.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAgBjE,eAAO,MAAM,eAAe;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAwb1B,CAAC"}
1
+ {"version":3,"file":"search-compounds.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-compounds.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAY,MAAM,+BAA+B,CAAC;AAqC3E,eAAO,MAAM,eAAe;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAwe1B,CAAC"}
@@ -4,7 +4,7 @@
4
4
  * @module mcp-server/tools/definitions/search-compounds
5
5
  */
6
6
  import { tool, z } from '@cyanheads/mcp-ts-core';
7
- import { JsonRpcErrorCode } from '@cyanheads/mcp-ts-core/errors';
7
+ import { JsonRpcErrorCode, McpError } from '@cyanheads/mcp-ts-core/errors';
8
8
  import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
9
9
  import { COMPOUND_PROPERTIES } from '../../../services/pubchem/types.js';
10
10
  const searchTypeEnum = z.enum([
@@ -17,6 +17,22 @@ const searchTypeEnum = z.enum([
17
17
  const identifierTypeEnum = z.enum(['name', 'smiles', 'inchikey']);
18
18
  const queryTypeEnum = z.enum(['smiles', 'cid']);
19
19
  const propertyEnum = z.enum(COMPOUND_PROPERTIES);
20
+ /** How identifier-mode notices and errors name each identifierType, and what to check when
21
+ * PubChem rejects one as unreadable. Only SMILES has been seen to draw that rejection. */
22
+ const IDENTIFIER_FORMS = {
23
+ smiles: {
24
+ label: 'SMILES',
25
+ guidance: 'Check the SMILES syntax (balanced ring closures and parentheses, valid element symbols) and remove any "*" wildcard atoms.',
26
+ },
27
+ name: {
28
+ label: 'compound names',
29
+ guidance: 'Check that identifierType="name" matches the identifier form.',
30
+ },
31
+ inchikey: {
32
+ label: 'InChIKeys',
33
+ guidance: 'Check that identifierType="inchikey" matches the identifier form.',
34
+ },
35
+ };
20
36
  export const searchCompounds = tool('pubchem_search_compounds', {
21
37
  title: 'Search Compounds',
22
38
  description: 'Search PubChem for chemical compounds by identifier (name, SMILES, or InChIKey, batched up to 25), molecular formula in Hill notation, substructure or superstructure containment, or 2D Tanimoto similarity. Returns a page of CIDs — reach matches past maxResults with offset. Optionally hydrate results with properties to avoid a follow-up pubchem_get_compound_details call.',
@@ -98,7 +114,7 @@ export const searchCompounds = tool('pubchem_search_compounds', {
98
114
  unresolvedIdentifiers: z
99
115
  .array(z.string())
100
116
  .optional()
101
- .describe('Identifier-mode only: input identifiers that resolved to no CID. Omitted when every identifier resolved and for non-identifier searches.'),
117
+ .describe('Identifier-mode only: input identifiers that resolved to no CID — PubChem had no match, or could not interpret the input as identifierType (the notice says which). Omitted when every identifier resolved and for non-identifier searches.'),
102
118
  }),
103
119
  // Agent-facing context — search strategy echo, total, the page boundary, and a notice
104
120
  // covering unresolved identifiers, an empty page, and further pages. Reaches
@@ -133,7 +149,7 @@ export const searchCompounds = tool('pubchem_search_compounds', {
133
149
  notice: z
134
150
  .string()
135
151
  .optional()
136
- .describe('Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers failed to resolve, or when further pages remain. Absent when this page is complete and every identifier resolved.'),
152
+ .describe('Recovery guidance when no compounds matched, when the offset runs past the matches observed, when identifiers had no match or could not be interpreted, when identifiers collided on one CID, or when further pages remain. Absent when this page is complete and every identifier resolved to its own CID.'),
137
153
  },
138
154
  errors: [
139
155
  {
@@ -160,6 +176,21 @@ export const searchCompounds = tool('pubchem_search_compounds', {
160
176
  when: 'structure/similarity search with queryType "cid" but query is not a positive integer CID',
161
177
  recovery: 'Pass a positive integer CID string (e.g. "2244"), or set queryType "smiles" with a SMILES query.',
162
178
  },
179
+ {
180
+ reason: 'identifier_rejected',
181
+ code: JsonRpcErrorCode.ValidationError,
182
+ when: 'identifier search where PubChem rejected every identifier in the batch as unreadable (HTTP 400) — for SMILES, a string it could not standardize into a structure. A batch with any other outcome lists rejected inputs in unresolvedIdentifiers instead',
183
+ recovery: 'Check each identifier against identifierType: for SMILES, balanced ring closures and parentheses, valid element symbols, and no "*" wildcard atoms; otherwise set identifierType to the form the identifiers are in.',
184
+ },
185
+ {
186
+ reason: 'search_query_rejected',
187
+ code: JsonRpcErrorCode.ValidationError,
188
+ // Raised by PubChemClient.searchByFormula / searchByStructure, which know the query form
189
+ // the runtime hint names.
190
+ thrownBy: 'service',
191
+ when: 'PubChem failed a formula, substructure, superstructure, or similarity search with HTTP 500 "Search status indicates failure" — its answer for a malformed SMILES or formula, a SMILES with a "*" wildcard atom, or a CID with no record',
192
+ recovery: 'Fix the SMILES syntax or remove "*" atoms, write the formula in Hill notation (e.g. "C6H12O6"), or confirm the CID exists with pubchem_get_compound_details.',
193
+ },
163
194
  ],
164
195
  async handler(input, ctx) {
165
196
  const client = getPubChemClient();
@@ -172,10 +203,11 @@ export const searchCompounds = tool('pubchem_search_compounds', {
172
203
  const recordCap = input.offset + input.maxResults + 1;
173
204
  let boundedSearch = false;
174
205
  const identifierMap = new Map();
175
- // Identifier-mode resolution tracking (#29): inputs that resolved to no CID, and
176
- // CIDs claimed by more than one distinct input (the output row can echo only one).
206
+ // Identifier-mode resolution tracking (#29): every input that resolved to no CID, whether
207
+ // PubChem had no match or rejected the input as unreadable (#55).
177
208
  const unresolvedIdentifiers = [];
178
- const collisions = [];
209
+ // Agent-facing notices, identifier-mode signals first; the page-boundary notice joins below.
210
+ const noticeParts = [];
179
211
  switch (input.searchType) {
180
212
  case 'identifier': {
181
213
  const { identifierType, identifiers } = input;
@@ -184,31 +216,47 @@ export const searchCompounds = tool('pubchem_search_compounds', {
184
216
  ...ctx.recoveryFor('missing_identifier_args'),
185
217
  });
186
218
  }
187
- const lookups = identifiers.map(async (id) => {
188
- let cids;
219
+ const lookup = (id) => {
189
220
  switch (identifierType) {
190
221
  case 'name':
191
- cids = await client.searchByName(id);
192
- break;
222
+ return client.searchByName(id, ctx.signal);
193
223
  case 'smiles':
194
- cids = await client.searchBySmiles(id);
195
- break;
224
+ return client.searchBySmiles(id, ctx.signal);
196
225
  case 'inchikey':
197
- cids = await client.searchByInchiKey(id);
198
- break;
226
+ return client.searchByInchiKey(id, ctx.signal);
199
227
  }
200
- return { id, cids };
201
- });
202
- const resolutions = await Promise.all(lookups);
203
- // Track resolution per input in request order: a CID's echo goes to its first
204
- // requester (deterministic, unlike the prior last-write-wins), unresolved inputs
205
- // are collected, and any CID with multiple distinct requesters is a collision.
228
+ };
229
+ // Settle every lookup so one unreadable input costs only itself. A rejected
230
+ // identifier is that input's own outcome; any other failure (5xx, rate limit,
231
+ // timeout, cancellation) is the call's, and fails it — absorbing an outage as
232
+ // "unresolved" would return a wrong answer as a success.
233
+ const outcomes = await Promise.allSettled(identifiers.map(lookup));
234
+ // Walk inputs in request order: a CID's echo goes to its first requester, unresolved
235
+ // inputs are collected by cause, and a CID with several distinct requesters is a
236
+ // collision (the output row can echo only one).
237
+ const notFoundIdentifiers = [];
238
+ const rejectedIdentifiers = [];
239
+ let rejectionFault;
206
240
  const cidToIdentifiers = new Map();
207
- for (const { id, cids } of resolutions) {
241
+ for (const [i, id] of identifiers.entries()) {
242
+ const outcome = outcomes[i];
243
+ if (outcome?.status === 'rejected') {
244
+ const { reason } = outcome;
245
+ if (!(reason instanceof McpError && reason.data?.reason === 'identifier_rejected')) {
246
+ throw reason;
247
+ }
248
+ rejectedIdentifiers.push(id);
249
+ unresolvedIdentifiers.push(id);
250
+ rejectionFault ??= reason.data?.fault;
251
+ continue;
252
+ }
253
+ const cids = outcome?.value ?? [];
208
254
  if (cids.length === 0) {
255
+ notFoundIdentifiers.push(id);
209
256
  unresolvedIdentifiers.push(id);
210
257
  continue;
211
258
  }
259
+ allCids.push(...cids);
212
260
  for (const cid of cids) {
213
261
  const owners = cidToIdentifiers.get(cid);
214
262
  if (owners) {
@@ -221,11 +269,21 @@ export const searchCompounds = tool('pubchem_search_compounds', {
221
269
  }
222
270
  }
223
271
  }
272
+ const { label, guidance } = IDENTIFIER_FORMS[identifierType];
273
+ if (rejectedIdentifiers.length === identifiers.length) {
274
+ throw ctx.fail('identifier_rejected', `PubChem could not interpret any of the ${identifiers.length} identifier(s) as ${label}: ${rejectedIdentifiers.join(', ')}.`, { fault: rejectionFault, ...ctx.recoveryFor('identifier_rejected') });
275
+ }
276
+ if (notFoundIdentifiers.length > 0) {
277
+ noticeParts.push(`${notFoundIdentifiers.length} of ${identifiers.length} identifier(s) did not resolve to a CID: ${notFoundIdentifiers.join(', ')}. Verify spelling and that identifierType="${identifierType}" matches the identifier form (name/smiles/inchikey).`);
278
+ }
279
+ if (rejectedIdentifiers.length > 0) {
280
+ noticeParts.push(`PubChem could not interpret ${rejectedIdentifiers.length} of ${identifiers.length} identifier(s) as ${label}: ${rejectedIdentifiers.join(', ')}. ${guidance}`);
281
+ }
224
282
  for (const [cid, owners] of cidToIdentifiers) {
225
- if (owners.length > 1)
226
- collisions.push({ cid, identifiers: owners });
283
+ if (owners.length > 1) {
284
+ noticeParts.push(`Identifiers ${owners.join(', ')} all resolved to CID ${cid}; the result row echoes only "${identifierMap.get(cid)}" for it.`);
285
+ }
227
286
  }
228
- allCids = resolutions.flatMap((r) => r.cids);
229
287
  break;
230
288
  }
231
289
  case 'formula': {
@@ -237,7 +295,7 @@ export const searchCompounds = tool('pubchem_search_compounds', {
237
295
  });
238
296
  }
239
297
  boundedSearch = true;
240
- allCids = await client.searchByFormula(input.formula, input.allowOtherElements, recordCap);
298
+ allCids = await client.searchByFormula(input.formula, input.allowOtherElements, recordCap, ctx.signal);
241
299
  break;
242
300
  }
243
301
  case 'substructure':
@@ -255,7 +313,7 @@ export const searchCompounds = tool('pubchem_search_compounds', {
255
313
  throw ctx.fail('invalid_cid_query', `queryType is "cid" but query "${input.query}" is not a positive integer CID.`, { ...ctx.recoveryFor('invalid_cid_query') });
256
314
  }
257
315
  boundedSearch = true;
258
- allCids = await client.searchByStructure(input.searchType, input.query, input.queryType, input.threshold, recordCap);
316
+ allCids = await client.searchByStructure(input.searchType, input.query, input.queryType, input.threshold, recordCap, ctx.signal);
259
317
  break;
260
318
  }
261
319
  }
@@ -286,16 +344,6 @@ export const searchCompounds = tool('pubchem_search_compounds', {
286
344
  : { searchType: input.searchType, totalFoundAtLeast: observedTotal, offset: input.offset });
287
345
  if (hasMore)
288
346
  ctx.enrich({ nextOffset });
289
- // Identifier-mode signals (#29): name inputs that did not resolve and flag CID
290
- // collisions, so a partial miss is never silent. Empty for other search types.
291
- const noticeParts = [];
292
- if (unresolvedIdentifiers.length > 0) {
293
- const requested = input.identifiers?.length ?? unresolvedIdentifiers.length;
294
- noticeParts.push(`${unresolvedIdentifiers.length} of ${requested} identifier(s) did not resolve to a CID: ${unresolvedIdentifiers.join(', ')}. Verify spelling and that identifierType="${input.identifierType}" matches the identifier form (name/smiles/inchikey).`);
295
- }
296
- for (const c of collisions) {
297
- noticeParts.push(`Identifiers ${c.identifiers.join(', ')} all resolved to CID ${c.cid}; the result row echoes only "${identifierMap.get(c.cid)}" for it.`);
298
- }
299
347
  if (pagedCids.length === 0) {
300
348
  // An empty page is either "nothing matched" or "the offset ran past the matches" —
301
349
  // say which, and name the bound the caller can page back inside.
@@ -332,7 +380,7 @@ export const searchCompounds = tool('pubchem_search_compounds', {
332
380
  // Optionally hydrate with properties
333
381
  let propsMap;
334
382
  if (input.properties && input.properties.length > 0 && pagedCids.length > 0) {
335
- const rows = await client.getProperties(pagedCids, input.properties);
383
+ const rows = await client.getProperties(pagedCids, input.properties, ctx.signal);
336
384
  propsMap = new Map(rows.map((r) => [r.CID, r]));
337
385
  }
338
386
  const results = pagedCids.map((cid) => {
@@ -1 +1 @@
1
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@@ -9,11 +9,15 @@ export declare class PubChemClient {
9
9
  private readonly viewBase;
10
10
  private readonly sdqBase;
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11
  private readonly rateLimiter;
12
- /** Shared HTTP core: rate-limit, 30s timeout, retry once on 5xx and once on a transient
13
- * network error, and surface a clean timeout message. Returns the ok Response; callers
14
- * extract the body (JSON, bytes, or text). Centralizing this keeps every fetch variant on
15
- * one resilience contract — the divergence that left fetchBinary without retry or a clean
16
- * timeout message (#16) cannot recur. */
12
+ /** Shared HTTP core: rate-limit, 30s timeout, retry once on 5xx (except a rejected search
13
+ * query) and once on a transient network error, and surface a clean timeout message. Returns
14
+ * the ok Response; callers extract the body (JSON, bytes, or text). Centralizing this keeps
15
+ * every fetch variant on one resilience contract — the divergence that left fetchBinary
16
+ * without retry or a clean timeout message (#16) cannot recur.
17
+ *
18
+ * `init.signal` is the caller's cancellation, combined with the per-attempt timeout. Once it
19
+ * aborts — queued for a slot, mid-fetch, or in a retry backoff — the request ends with
20
+ * `RequestCancelled`: no retry, and no failed-request log, since nothing failed upstream. */
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21
  private fetchResponse;
18
22
  private fetchJson;
19
23
  private fetchBinary;
@@ -30,11 +34,20 @@ export declare class PubChemClient {
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34
  /** Poll a PubChem ListKey until results are ready.
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  *
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  * `listkey_count` asks PubChem to trim the page; the slice enforces the same bound
33
- * locally, so the caller's saturation test holds whether or not the parameter is honored. */
37
+ * locally, so the caller's saturation test holds whether or not the parameter is honored.
38
+ * A cancellation ends the wait before the next poll. */
34
39
  private pollListKey;
35
- searchByName(name: string): Promise<number[]>;
36
- searchBySmiles(smiles: string): Promise<number[]>;
37
- searchByInchiKey(inchikey: string): Promise<number[]>;
40
+ /** Resolve one caller-supplied identifier to its CIDs; [] when PubChem has no match.
41
+ *
42
+ * The identifier is the only variable in these requests, so an HTTP 400 is PubChem rejecting
43
+ * that identifier — for SMILES, a string it cannot standardize into a structure, including
44
+ * well-formed SMILES it cannot process such as a "*" wildcard atom. It is re-thrown as a
45
+ * ValidationError tagged `identifier_rejected`, so a batch caller can set that one input
46
+ * aside. Every other failure — 5xx, rate limit, timeout — keeps its own classification. */
47
+ private lookupIdentifier;
48
+ searchByName(name: string, signal?: AbortSignal): Promise<number[]>;
49
+ searchBySmiles(smiles: string, signal?: AbortSignal): Promise<number[]>;
50
+ searchByInchiKey(inchikey: string, signal?: AbortSignal): Promise<number[]>;
38
51
  /** Formula search, bounded server-side by `maxRecords`.
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52
  *
40
53
  * `MaxRecords` is mandatory rather than optional because an unbounded fast search moves
@@ -46,17 +59,18 @@ export declare class PubChemClient {
46
59
  * `maxRecords` is saturated, and the true total is not recoverable — PubChem returns the
47
60
  * CID list alone, with no match count beside it. Callers that need to distinguish the two
48
61
  * compare the returned length against the cap they passed. */
49
- searchByFormula(formula: string, allowOther: boolean, maxRecords: number): Promise<number[]>;
62
+ searchByFormula(formula: string, allowOther: boolean, maxRecords: number, signal?: AbortSignal): Promise<number[]>;
50
63
  /** Substructure, superstructure, and 2D-similarity search, bounded server-side by
51
- * `maxRecords`. Same cap contract as {@link searchByFormula}. */
52
- searchByStructure(mode: 'substructure' | 'superstructure' | 'similarity', query: string, queryType: 'smiles' | 'cid', threshold: number | undefined, maxRecords: number): Promise<number[]>;
53
- getProperties(cids: number[], properties: string[]): Promise<Array<Record<string, unknown> & {
64
+ * `maxRecords`. Same cap contract as {@link searchByFormula}; a query PubChem cannot search
65
+ * on throws `search_query_rejected` the same way. */
66
+ searchByStructure(mode: 'substructure' | 'superstructure' | 'similarity', query: string, queryType: 'smiles' | 'cid', threshold: number | undefined, maxRecords: number, signal?: AbortSignal): Promise<number[]>;
67
+ getProperties(cids: number[], properties: string[], signal?: AbortSignal): Promise<Array<Record<string, unknown> & {
54
68
  CID: number;
55
69
  }>>;
56
- getSynonyms(cid: number): Promise<string[]>;
57
- getImage(cid: number, size?: 'small' | 'large'): Promise<ArrayBuffer>;
58
- getXrefs(cid: number, xrefType: string): Promise<(string | number)[]>;
59
- getDescription(cid: number): Promise<Array<{
70
+ getSynonyms(cid: number, signal?: AbortSignal): Promise<string[]>;
71
+ getImage(cid: number, size?: 'small' | 'large', signal?: AbortSignal): Promise<ArrayBuffer>;
72
+ getXrefs(cid: number, xrefType: string, signal?: AbortSignal): Promise<(string | number)[]>;
73
+ getDescription(cid: number, signal?: AbortSignal): Promise<Array<{
60
74
  source?: string;
61
75
  text: string;
62
76
  }>>;
@@ -66,18 +80,18 @@ export declare class PubChemClient {
66
80
  * GHS classification" — a nonexistent CID and a real compound without safety data are
67
81
  * different answers that call for different follow-up, and both used to surface as an
68
82
  * absent result. */
69
- getSafetyData(cid: number): Promise<SafetyLookup>;
70
- getClassification(cid: number): Promise<CompoundClassification | null>;
71
- getAssaySummary(cid: number): Promise<BioactivityRow[]>;
83
+ getSafetyData(cid: number, signal?: AbortSignal): Promise<SafetyLookup>;
84
+ getClassification(cid: number, signal?: AbortSignal): Promise<CompoundClassification | null>;
85
+ getAssaySummary(cid: number, signal?: AbortSignal): Promise<BioactivityRow[]>;
72
86
  private parseAssayTable;
73
- searchAssaysByTarget(targetType: string, query: string): Promise<number[]>;
74
- getEntitySummary(entityType: string, identifier: string | number): Promise<Record<string, unknown> | null>;
87
+ searchAssaysByTarget(targetType: string, query: string, signal?: AbortSignal): Promise<number[]>;
88
+ getEntitySummary(entityType: string, identifier: string | number, signal?: AbortSignal): Promise<Record<string, unknown> | null>;
75
89
  /** Fetch drug-drug, drug-food, and/or chemical-target interactions for a compound.
76
90
  * Drug-drug and target data live in PubChem SDQ external tables (drugbankddi, bioactivity);
77
91
  * drug-food is inline PUG View text. Each kind reads a window of `maxEntries` entries
78
92
  * starting at `offset` records into that kind's own stream; absent data for a kind
79
- * contributes an empty page rather than erroring. */
80
- getInteractions(cid: number, kinds: Array<'drug-drug' | 'drug-food' | 'target'>, maxEntries: number, offset: number): Promise<InteractionsResult>;
93
+ * contributes an empty page rather than erroring. A cancellation fails the whole call. */
94
+ getInteractions(cid: number, kinds: Array<'drug-drug' | 'drug-food' | 'target'>, maxEntries: number, offset: number, signal?: AbortSignal): Promise<InteractionsResult>;
81
95
  private getInteractionsForKind;
82
96
  private getDrugDrugInteractions;
83
97
  /** Chemical-target binding/activity from PubChem's `bioactivity` SDQ collection (BindingDB,
@@ -116,9 +130,9 @@ export declare class PubChemClient {
116
130
  private resolveSdqTotal;
117
131
  /** Fetch the default 3D conformer as raw V2000 SDF text. Throws a typed not-found when
118
132
  * PubChem has no computed 3D coordinates (large molecules, mixtures, undefined salts). */
119
- getSdf3d(cid: number): Promise<string>;
133
+ getSdf3d(cid: number, signal?: AbortSignal): Promise<string>;
120
134
  /** List the conformer IDs PubChem has computed for a compound. Returns [] on not-found. */
121
- getConformerIds(cid: number): Promise<string[]>;
135
+ getConformerIds(cid: number, signal?: AbortSignal): Promise<string[]>;
122
136
  }
123
137
  export declare function initPubChemClient(): void;
124
138
  export declare function getPubChemClient(): PubChemClient;
@@ -1 +1 @@
1
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