@cyanheads/protein-mcp-server 0.5.3 → 0.7.0

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Files changed (42) hide show
  1. package/AGENTS.md +5 -5
  2. package/CLAUDE.md +5 -5
  3. package/README.md +8 -6
  4. package/changelog/0.6.x/0.6.0.md +34 -0
  5. package/changelog/0.7.x/0.7.0.md +25 -0
  6. package/dist/mcp-server/resources/definitions/pdb-summary.resource.d.ts +5 -3
  7. package/dist/mcp-server/resources/definitions/pdb-summary.resource.d.ts.map +1 -1
  8. package/dist/mcp-server/resources/definitions/pdb-summary.resource.js +8 -22
  9. package/dist/mcp-server/resources/definitions/pdb-summary.resource.js.map +1 -1
  10. package/dist/mcp-server/tools/definitions/_schemas.d.ts +40 -1
  11. package/dist/mcp-server/tools/definitions/_schemas.d.ts.map +1 -1
  12. package/dist/mcp-server/tools/definitions/_schemas.js +81 -3
  13. package/dist/mcp-server/tools/definitions/_schemas.js.map +1 -1
  14. package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts +3 -7
  15. package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts.map +1 -1
  16. package/dist/mcp-server/tools/definitions/analyze-collection.tool.js +43 -21
  17. package/dist/mcp-server/tools/definitions/analyze-collection.tool.js.map +1 -1
  18. package/dist/mcp-server/tools/definitions/compare-structures.tool.d.ts.map +1 -1
  19. package/dist/mcp-server/tools/definitions/compare-structures.tool.js +1 -1
  20. package/dist/mcp-server/tools/definitions/compare-structures.tool.js.map +1 -1
  21. package/dist/mcp-server/tools/definitions/get-annotations.tool.d.ts +1 -1
  22. package/dist/mcp-server/tools/definitions/get-annotations.tool.js +2 -2
  23. package/dist/mcp-server/tools/definitions/get-annotations.tool.js.map +1 -1
  24. package/dist/mcp-server/tools/definitions/get-structure.tool.d.ts +22 -3
  25. package/dist/mcp-server/tools/definitions/get-structure.tool.d.ts.map +1 -1
  26. package/dist/mcp-server/tools/definitions/get-structure.tool.js +115 -36
  27. package/dist/mcp-server/tools/definitions/get-structure.tool.js.map +1 -1
  28. package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts +5 -0
  29. package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts.map +1 -1
  30. package/dist/mcp-server/tools/definitions/search-structures.tool.js +45 -5
  31. package/dist/mcp-server/tools/definitions/search-structures.tool.js.map +1 -1
  32. package/dist/services/rcsb/facets.d.ts +20 -1
  33. package/dist/services/rcsb/facets.d.ts.map +1 -1
  34. package/dist/services/rcsb/facets.js +36 -3
  35. package/dist/services/rcsb/facets.js.map +1 -1
  36. package/dist/services/rcsb/rcsb-service.d.ts.map +1 -1
  37. package/dist/services/rcsb/rcsb-service.js +10 -3
  38. package/dist/services/rcsb/rcsb-service.js.map +1 -1
  39. package/dist/services/rcsb/types.d.ts +11 -2
  40. package/dist/services/rcsb/types.d.ts.map +1 -1
  41. package/package.json +8 -8
  42. package/server.json +3 -3
@@ -2,9 +2,12 @@
2
2
  * @fileoverview protein_get_structure — fetch experimental, predicted, or
3
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  * best-available structures by ID. Batches up to N experimental IDs in one RCSB
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  * GraphQL call with per-ID partial success (`failed[]`). Optionally inlines
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- * coordinate-file content; when that overflows a byte budget it returns a
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- * per-structure section outline for targeted re-call instead of truncating.
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- * Carries upstream data attribution (RCSB PDB / AlphaFold DB) per response.
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+ * coordinate-file content; when that overflows a byte budget the content is
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+ * withheld from both surfaces and a per-structure size outline is returned
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+ * instead of truncating. Every success-path advisory — batch cap, partial
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+ * failure, overflow, failed inlining — accumulates into one notice, since the
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+ * framework's `notice` field is last-write-wins. Carries upstream data
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+ * attribution (RCSB PDB / AlphaFold DB) per response.
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  * @module mcp-server/tools/definitions/get-structure.tool
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  */
10
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  import { tool, z } from '@cyanheads/mcp-ts-core';
@@ -18,7 +21,7 @@ import { mapWithConcurrency } from '../../../services/shared/async.js';
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  import { attributionsFor } from '../../../services/shared/attribution.js';
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  import { fetchText } from '../../../services/shared/http.js';
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  import { isAlphaFoldEntryId, isPdbId, isUniProtAccession } from '../../../services/shared/identifiers.js';
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- import { attributionSchema, renderAttribution } from './_schemas.js';
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+ import { attributionSchema, ligandSchema, polymerEntitySchema, renderAttribution, } from './_schemas.js';
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  const confidenceBucketsSchema = z.object({
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  veryLow: z.number().describe('Fraction of residues with pLDDT < 50.'),
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  low: z.number().describe('Fraction with pLDDT 50–70.'),
@@ -39,6 +42,22 @@ const structureRecordSchema = z
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  method: z.string().optional().describe('Experimental method(s).'),
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  resolution: z.number().optional().describe('Resolution in Å (experimental).'),
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  organism: z.string().optional().describe('Source organism.'),
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+ molecularWeight: z
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+ .number()
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+ .optional()
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+ .describe('Deposited structure molecular weight in kDa, from the RCSB entry record. Omitted when the record does not report one.'),
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+ releaseDate: z
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+ .string()
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+ .optional()
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+ .describe('Initial release date (ISO 8601), from the RCSB entry record. Omitted when the record does not report one.'),
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+ polymerEntities: z
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+ .array(polymerEntitySchema)
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+ .optional()
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+ .describe('Modeled polymer entities, each with both chain namespaces — authAsymIds for protein_get_annotations.chain, labelAsymIds for protein_compare_structures.chain. Present for records served by the RCSB entry endpoint (source experimental, computed models included); omitted for predicted / best_available records and for entries with none.'),
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+ ligands: z
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+ .array(ligandSchema)
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+ .optional()
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+ .describe('Bound non-polymer components. Present for records served by the RCSB entry endpoint; omitted when the entry binds none or the record carries no ligand data.'),
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  provider: z.string().optional().describe('Model provider (predicted / best_available).'),
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  confidence: z
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  .number()
@@ -78,16 +97,7 @@ const structureRecordSchema = z
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  .describe('A resolved structure with metadata and coordinate-file URLs.');
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  export const getStructure = tool('protein_get_structure', {
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  title: 'protein-mcp-server: get structure',
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- description: 'Fetch structures with metadata and coordinate-file URLs. source "experimental" takes PDB entry IDs ' +
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- '(batched in one call), and also resolves the computed-model IDs protein_search_structures returns ' +
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- '(AF_*/MA_*), which come back marked source "predicted" with their modelling provider; ' +
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- '"predicted" takes UniProt accessions (AlphaFold, with pLDDT/PAE confidence); ' +
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- '"best_available" takes UniProt accessions and returns the top federated model — the highest-resolution ' +
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- 'experimental structure if one exists (optimizing resolution, not biological representativeness, so it can ' +
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- 'return an engineered mutant over the wild-type entry), else the best prediction. Resolves up to the ' +
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- 'configured batch cap per call with per-ID partial success — missed IDs are listed in failed[]. Set ' +
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- 'include_coords to inline coordinate content; if that overflows, a section outline is returned — re-call ' +
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- 'with sections:[ids] to inline specific structures.',
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+ description: `Fetch structures with metadata and coordinate-file URLs. source "experimental" takes PDB entry IDs (batched in one call), and also resolves the computed-model IDs protein_search_structures returns (AF_*/MA_*), which come back marked source "predicted" with their modelling provider; "predicted" takes UniProt accessions (AlphaFold, with pLDDT/PAE confidence); "best_available" takes UniProt accessions and returns the top federated model — the highest-resolution experimental structure if one exists (optimizing resolution, not biological representativeness, so it can return an engineered mutant over the wild-type entry), else the best prediction. Records served by the RCSB entry endpoint also carry polymer entities with both chain namespaces (labelAsymIds for protein_compare_structures, authAsymIds for protein_get_annotations), bound ligands, molecular weight, and release date. Resolves up to the configured batch cap per call with per-ID partial success — missed IDs are listed in failed[], and IDs beyond the cap are reported in the notice. Set include_coords to inline coordinate content; if the inlined bytes exceed the response budget the content is withheld and overflow lists each structure's size — re-call with sections:[ids] for specific structures, or for a single oversized file download it from that record's coordinateUrls.`,
91
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  annotations: { readOnlyHint: true, openWorldHint: true },
92
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  errors: [
93
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  {
@@ -154,15 +164,26 @@ export const getStructure = tool('protein_get_structure', {
154
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  .describe('Present only when inlined coordinates across the batch exceeded the response budget.'),
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  }),
156
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  enrichment: {
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- requested: z.number().describe('Number of IDs requested.'),
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- resolved: z.number().describe('Number of IDs resolved.'),
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- notice: z.string().optional().describe('Advisory note (partial failures, overflow guidance).'),
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+ requested: z
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+ .number()
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+ .describe('Number of IDs in the original request (input.ids.length), before the batch cap was applied.'),
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+ processed: z
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+ .number()
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+ .describe('Number of IDs actually processed after the batch cap. Lower than requested means the excess IDs were ignored and never looked up — re-submit them in a follow-up call.'),
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+ resolved: z.number().describe('Number of processed IDs that resolved to a structure.'),
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+ notice: z
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+ .string()
176
+ .optional()
177
+ .describe('Every applicable advisory joined into one string: batch cap, partial failures, coordinate-budget overflow, and failed coordinate inlining.'),
160
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  },
161
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  async handler(input, ctx) {
162
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  const cfg = getServerConfig();
163
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  const ids = input.ids.slice(0, cfg.maxBatchIds).map((s) => s.trim());
182
+ // `ctx.enrich.notice` is last-write-wins, so a second call erases the first.
183
+ // Every advisory this handler can raise accumulates here and is written once.
184
+ const notices = [];
164
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  if (input.ids.length > cfg.maxBatchIds) {
165
- ctx.enrich.notice(`Batch capped at ${cfg.maxBatchIds} IDs; ${input.ids.length - cfg.maxBatchIds} ignored.`);
186
+ notices.push(`Batch capped at ${cfg.maxBatchIds} IDs; ${input.ids.length - cfg.maxBatchIds} ignored.`);
166
187
  }
167
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  if (input.source === 'experimental') {
168
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  if (ids.some((id) => isUniProtAccession(id) && !isPdbId(id))) {
@@ -178,6 +199,9 @@ export const getStructure = tool('protein_get_structure', {
178
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  if (structures.length === 0) {
179
200
  throw ctx.fail('all_failed', `None of the ${ids.length} requested IDs resolved to a structure.`, { ...ctx.recoveryFor('all_failed') });
180
201
  }
202
+ if (failed.length > 0) {
203
+ notices.push(`${failed.length} of ${ids.length} IDs did not resolve: ${failed.map((f) => f.id).join(', ')}.`);
204
+ }
181
205
  // Inline coordinates when requested (all, or only the re-called sections).
182
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  const inlineSet = input.sections?.length
183
207
  ? new Set(input.sections.map((s) => s.toUpperCase()))
@@ -185,34 +209,44 @@ export const getStructure = tool('protein_get_structure', {
185
209
  ? 'all'
186
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  : null;
187
211
  if (inlineSet) {
188
- await inlineCoordinates(structures, inlineSet, cfg.fanoutConcurrency, ctx);
212
+ const inlineFailures = await inlineCoordinates(structures, inlineSet, cfg.fanoutConcurrency, ctx);
213
+ if (inlineFailures.length > 0) {
214
+ notices.push(`Coordinate inlining failed for ${inlineFailures.join(', ')}; the metadata is complete but the coordinate content is missing — retry, or download the file from that structure's coordinateUrls.`);
215
+ }
189
216
  }
190
- // Overflow guard: inlining several coordinate files at once can blow the
191
- // response budget. A single structure always inlines (re-calling for the lone
192
- // section would return the same bytes); 2+ over budget collapse to a size index.
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+ // Overflow guard: one coordinate file can blow the response budget on its own
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+ // (4HHB.cif is ~30× it), so the budget applies to the inlined total however few
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+ // files it spans. Over budget the payload is withheld from both surfaces and
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+ // `overflow` carries the per-structure size index. A lone withheld file is
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+ // pointed at its own coordinateUrls — a `sections` re-call would return the
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+ // identical bytes — while a batch keeps the targeted re-call. A `sections`
223
+ // re-call is not itself re-gated: the caller has already named the exact bytes.
193
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  let overflow;
194
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  if (inlineSet === 'all') {
195
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  const withCoords = structures.filter((s) => s.coordinates);
196
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  const total = withCoords.reduce((n, s) => n + (s.coordinates?.length ?? 0), 0);
197
- if (withCoords.length > 1 && total > DEFAULT_OUTLINE_BUDGET_BYTES) {
228
+ if (total > DEFAULT_OUTLINE_BUDGET_BYTES) {
198
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  const sections = withCoords.map((s) => ({ id: s.id, bytes: s.coordinates?.length ?? 0 }));
199
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  for (const s of structures) {
200
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  delete s.coordinates;
201
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  delete s.coordinateFormat;
202
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  }
203
- overflow = {
204
- sections,
205
- notice: `Inlined coordinates (${total} bytes across ${sections.length} structures) exceeded the ` +
206
- `${DEFAULT_OUTLINE_BUDGET_BYTES}-byte budget. Re-call with sections:["${sections[0]?.id}"] ` +
207
- `(add more IDs as needed) to inline specific structures.`,
208
- };
209
- ctx.enrich.notice('Coordinates exceeded the inline budget; re-call with sections for specific structures.');
234
+ // One string for `overflow.notice` and the enrichment accumulator, so the
235
+ // structured and text surfaces cannot describe the withheld state differently.
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+ const overflowNotice = sections.length === 1
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+ ? `Inlined coordinates for ${sections[0]?.id} (${total} bytes) exceeded the ${DEFAULT_OUTLINE_BUDGET_BYTES}-byte budget and were withheld. Download the file from that structure's coordinateUrls — re-calling for the lone section would return the same bytes.`
238
+ : `Inlined coordinates (${total} bytes across ${sections.length} structures) exceeded the ${DEFAULT_OUTLINE_BUDGET_BYTES}-byte budget. Re-call with sections:["${sections[0]?.id}"] (add more IDs as needed) to inline specific structures.`;
239
+ overflow = { sections, notice: overflowNotice };
240
+ notices.push(overflowNotice);
210
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  }
211
242
  }
212
- ctx.enrich({ requested: ids.length, resolved: structures.length });
213
- if (failed.length > 0) {
214
- ctx.enrich.notice(`${failed.length} of ${ids.length} IDs did not resolve: ${failed.map((f) => f.id).join(', ')}.`);
215
- }
243
+ ctx.enrich({
244
+ requested: input.ids.length,
245
+ processed: ids.length,
246
+ resolved: structures.length,
247
+ });
248
+ if (notices.length > 0)
249
+ ctx.enrich.notice(notices.join(' '));
216
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  // Attribution is a per-response union of the sources actually present, keyed
217
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  // off each record's real provider. Experimental data is fetched from RCSB
218
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  // regardless of the beacon's provider label. best_available federates predicted
@@ -234,6 +268,9 @@ export const getStructure = tool('protein_get_structure', {
234
268
  };
235
269
  },
236
270
  format: (result) => {
271
+ // A structure named in the overflow index had its payload withheld from the
272
+ // structured surface; the text surface must not render a prefix of it either.
273
+ const withheld = new Set(result.overflow?.sections.map((s) => s.id) ?? []);
237
274
  const lines = [`## Structures (${result.structures.length})`];
238
275
  for (const s of result.structures) {
239
276
  lines.push(`\n### ${s.id} _(${s.source})_`);
@@ -244,6 +281,8 @@ export const getStructure = tool('protein_get_structure', {
244
281
  s.method ? `**Method:** ${s.method}` : null,
245
282
  typeof s.resolution === 'number' ? `**Resolution:** ${s.resolution} Å` : null,
246
283
  s.organism ? `**Organism:** ${s.organism}` : null,
284
+ typeof s.molecularWeight === 'number' ? `**MW:** ${s.molecularWeight} kDa` : null,
285
+ s.releaseDate ? `**Released:** ${s.releaseDate}` : null,
247
286
  s.provider ? `**Provider:** ${s.provider}` : null,
248
287
  typeof s.confidence === 'number'
249
288
  ? `**Confidence:** ${s.confidence}${s.confidenceType ? ` (${s.confidenceType})` : ''}`
@@ -256,6 +295,27 @@ export const getStructure = tool('protein_get_structure', {
256
295
  const b = s.confidenceBuckets;
257
296
  lines.push(`**Confidence:** veryHigh ${pct(b.veryHigh)} · confident ${pct(b.confident)} · low ${pct(b.low)} · veryLow ${pct(b.veryLow)}`);
258
297
  }
298
+ if (s.polymerEntities && s.polymerEntities.length > 0) {
299
+ lines.push('**Polymer entities:**');
300
+ for (const e of s.polymerEntities) {
301
+ const parts = [
302
+ e.description,
303
+ e.organism,
304
+ // Both namespaces are labelled, never merged — they are not interchangeable.
305
+ e.authAsymIds ? `auth_asym_id: ${e.authAsymIds.join(', ')}` : null,
306
+ e.labelAsymIds ? `label_asym_id: ${e.labelAsymIds.join(', ')}` : null,
307
+ typeof e.sequenceLength === 'number' ? `${e.sequenceLength} residues` : null,
308
+ ].filter(Boolean);
309
+ lines.push(`- **${e.entityId}** — ${parts.join(' · ')}`);
310
+ }
311
+ }
312
+ if (s.ligands && s.ligands.length > 0) {
313
+ lines.push('**Ligands:**');
314
+ for (const l of s.ligands) {
315
+ const parts = [l.name, l.formula].filter(Boolean);
316
+ lines.push(`- **${l.compId}**${parts.length > 0 ? ` — ${parts.join(' · ')}` : ''}`);
317
+ }
318
+ }
259
319
  const urls = [
260
320
  s.coordinateUrls.cif ? `[cif](${s.coordinateUrls.cif})` : null,
261
321
  s.coordinateUrls.pdb ? `[pdb](${s.coordinateUrls.pdb})` : null,
@@ -265,7 +325,10 @@ export const getStructure = tool('protein_get_structure', {
265
325
  lines.push(`**Coordinates:** ${urls.join(' · ')}`);
266
326
  if (s.paeDocUrl)
267
327
  lines.push(`**PAE:** ${s.paeDocUrl}`);
268
- if (s.coordinates) {
328
+ if (withheld.has(s.id)) {
329
+ lines.push('**Coordinates withheld** — over the inline budget; see the URLs above.');
330
+ }
331
+ else if (s.coordinates) {
269
332
  lines.push(`**Inlined ${s.coordinateFormat ?? 'coordinates'} (${s.coordinates.length} bytes):**`);
270
333
  lines.push('```', s.coordinates.slice(0, 2000), s.coordinates.length > 2000 ? '… (truncated in text view)' : '', '```');
271
334
  }
@@ -315,7 +378,15 @@ async function fetchExperimental(ids, ctx) {
315
378
  ...(meta.title ? { title: meta.title } : {}),
316
379
  ...(meta.methods && meta.methods.length > 0 ? { method: meta.methods.join(', ') } : {}),
317
380
  ...(typeof meta.resolution === 'number' ? { resolution: meta.resolution } : {}),
381
+ ...(typeof meta.molecularWeight === 'number'
382
+ ? { molecularWeight: meta.molecularWeight }
383
+ : {}),
384
+ ...(meta.releaseDate ? { releaseDate: meta.releaseDate } : {}),
318
385
  ...(meta.organisms.length > 0 ? { organism: meta.organisms[0] } : {}),
386
+ // Already on EntryMeta from the same getEntries() call — omitted rather than
387
+ // emitted empty, so a sparse entry does not read as "this entry has none".
388
+ ...(meta.polymerEntities.length > 0 ? { polymerEntities: meta.polymerEntities } : {}),
389
+ ...(meta.ligands.length > 0 ? { ligands: meta.ligands } : {}),
319
390
  coordinateUrls: {
320
391
  cif: rcsb.coordinateFileUrl(meta.id, 'cif'),
321
392
  pdb: rcsb.coordinateFileUrl(meta.id, 'pdb'),
@@ -436,9 +507,15 @@ function coordinateUrlFor(url) {
436
507
  return { pdb: url };
437
508
  return { cif: url };
438
509
  }
439
- /** Fetch and inline coordinate content for the requested structures. */
510
+ /**
511
+ * Fetch and inline coordinate content for the requested structures. Returns the
512
+ * IDs whose fetch failed — a record that silently lacks `coordinates` is
513
+ * indistinguishable from one that was never asked to inline, so the caller needs
514
+ * the failure named in the response rather than only in the log.
515
+ */
440
516
  async function inlineCoordinates(structures, inline, concurrency, ctx) {
441
517
  const targets = structures.filter((s) => inline === 'all' || inline.has(s.id.toUpperCase()));
518
+ const failures = [];
442
519
  await mapWithConcurrency(targets, concurrency, async (s) => {
443
520
  const pick = s.coordinateUrls.cif
444
521
  ? ['cif', s.coordinateUrls.cif]
@@ -461,7 +538,9 @@ async function inlineCoordinates(structures, inline, concurrency, ctx) {
461
538
  id: s.id,
462
539
  error: err instanceof Error ? err.message : err,
463
540
  });
541
+ failures.push(s.id);
464
542
  }
465
543
  });
544
+ return failures;
466
545
  }
467
546
  //# sourceMappingURL=get-structure.tool.js.map
@@ -1 +1 @@
1
- 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@@ -61,6 +61,11 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
61
61
  readonly code: JsonRpcErrorCode.InvalidParams;
62
62
  readonly when: "No query, sequence, organism, method, or maximum resolution was provided — nothing to search on.";
63
63
  readonly recovery: "Provide a free-text query, protein sequence, organism name, experimental method, or maximum resolution.";
64
+ }, {
65
+ readonly reason: "sequence_modifier_without_sequence";
66
+ readonly code: JsonRpcErrorCode.InvalidParams;
67
+ readonly when: "min_identity or max_evalue was supplied with no sequence, so the threshold would never reach a sequence search.";
68
+ readonly recovery: "Add a sequence to run a similarity search these thresholds can filter, or drop min_identity and max_evalue and search on the remaining criteria.";
64
69
  }, {
65
70
  readonly reason: "duplicate_dimension";
66
71
  readonly code: JsonRpcErrorCode.InvalidParams;
@@ -1 +1 @@
1
- {"version":3,"file":"search-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAqCjE,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAsP3B,CAAC"}
1
+ {"version":3,"file":"search-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAwDjE,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAsR3B,CAAC"}
@@ -30,6 +30,24 @@ function isPredictedId(id) {
30
30
  function accessionFromCsm(id) {
31
31
  return /AF_AF([A-Z0-9]+?)F\d+$/i.exec(id)?.[1]?.toUpperCase();
32
32
  }
33
+ /**
34
+ * Advisory for the facet dimensions the bucket cap sliced, naming every one of
35
+ * them rather than the first. The cap here is fixed server-side with no per-call
36
+ * override, so the route to the long tail is another tool: every dimension this
37
+ * tool facets is also a `protein_analyze_collection` `group_by` value, and that
38
+ * tool takes a `bucket_limit` up to 500.
39
+ *
40
+ * A sequence search has no such route — `protein_analyze_collection` has no
41
+ * sequence input, so it cannot reproduce the result set the facet describes.
42
+ * Pointing there would hand back a different distribution under the same name,
43
+ * so that case is told to narrow the request instead.
44
+ */
45
+ function truncationNotice(dimensions, cap, sequenceSearch) {
46
+ const named = `${dimensions.join(' and ')} ${dimensions.length > 1 ? 'were' : 'was'} capped at ${cap} buckets`;
47
+ return sequenceSearch
48
+ ? `${named}. protein_analyze_collection cannot reproduce a sequence search, so narrow this request instead: drop sequence, or add organism, method, max_resolution, or query filters to shrink the distribution before the cap.`
49
+ : `${named}. Call protein_analyze_collection with ${dimensions.length > 1 ? 'each dimension' : 'that dimension'} in group_by and a bucket_limit above ${cap} (up to 500) to reach the long tail.`;
50
+ }
33
51
  export const searchStructures = tool('protein_search_structures', {
34
52
  title: 'protein-mcp-server: search structures',
35
53
  description: 'Search experimental (PDB) and predicted (computed-model) protein structures by free text, ' +
@@ -49,6 +67,12 @@ export const searchStructures = tool('protein_search_structures', {
49
67
  when: 'No query, sequence, organism, method, or maximum resolution was provided — nothing to search on.',
50
68
  recovery: 'Provide a free-text query, protein sequence, organism name, experimental method, or maximum resolution.',
51
69
  },
70
+ {
71
+ reason: 'sequence_modifier_without_sequence',
72
+ code: JsonRpcErrorCode.InvalidParams,
73
+ when: 'min_identity or max_evalue was supplied with no sequence, so the threshold would never reach a sequence search.',
74
+ recovery: 'Add a sequence to run a similarity search these thresholds can filter, or drop min_identity and max_evalue and search on the remaining criteria.',
75
+ },
52
76
  {
53
77
  reason: 'duplicate_dimension',
54
78
  code: JsonRpcErrorCode.InvalidParams,
@@ -83,12 +107,12 @@ export const searchStructures = tool('protein_search_structures', {
83
107
  .min(0)
84
108
  .max(1)
85
109
  .optional()
86
- .describe('Minimum sequence identity (0–1) for a sequence search. Default 0.'),
110
+ .describe('Minimum sequence identity (0–1) for a sequence search. Requires sequence — supplying it without one is rejected, since the threshold would never reach RCSB. Default 0.'),
87
111
  max_evalue: z
88
112
  .number()
89
113
  .positive()
90
114
  .optional()
91
- .describe('Maximum E-value for a sequence search. Default 1.'),
115
+ .describe('Maximum E-value for a sequence search. Requires sequence — supplying it without one is rejected, since the threshold would never reach RCSB. Default 1.'),
92
116
  content_type: z
93
117
  .enum(['experimental', 'predicted', 'all'])
94
118
  .default('all')
@@ -166,6 +190,18 @@ export const searchStructures = tool('protein_search_structures', {
166
190
  ...ctx.recoveryFor('no_criteria'),
167
191
  });
168
192
  }
193
+ // buildQuery() reads these two only inside its sequence branch, so without a
194
+ // sequence they never reach RCSB and the response looks like a filtered search
195
+ // that was never filtered. Rejected here rather than in the schema so the
196
+ // caller gets a data.reason and the declared recovery hint alongside -32602.
197
+ const sequenceModifiers = [
198
+ typeof input.min_identity === 'number' ? 'min_identity' : undefined,
199
+ typeof input.max_evalue === 'number' ? 'max_evalue' : undefined,
200
+ ].filter((name) => name !== undefined);
201
+ if (!input.sequence && sequenceModifiers.length > 0) {
202
+ const many = sequenceModifiers.length > 1;
203
+ throw ctx.fail('sequence_modifier_without_sequence', `${sequenceModifiers.join(' and ')} ${many ? 'are sequence-search thresholds' : 'is a sequence-search threshold'}, but this request has no sequence — ${many ? 'they' : 'it'} would never reach RCSB.`, { ...ctx.recoveryFor('sequence_modifier_without_sequence') });
204
+ }
169
205
  // RCSB collapses two identically-named facet requests into one raw facet, and
170
206
  // the attribute-keyed lookup maps both specs back onto it — a repeated
171
207
  // dimension would return the same breakdown twice and double-count on any sum.
@@ -207,13 +243,17 @@ export const searchStructures = tool('protein_search_structures', {
207
243
  });
208
244
  if (input.query)
209
245
  ctx.enrich.echo(input.query);
210
- // `notice` is a single last-wins field, so the zero-hit advice and one
211
- // fragment per under-covered facet dimension compose into ONE string.
246
+ // `notice` is a single last-wins field, so the zero-hit advice, the capped-facet
247
+ // advice, and one fragment per under-covered facet dimension compose into ONE string.
212
248
  const notices = [];
213
249
  if (hits.length === 0)
214
250
  notices.push(ZERO_HIT_NOTICE[input.content_type]);
215
- if (facets)
251
+ if (facets) {
252
+ const capped = facets.filter((f) => f.truncated).map((f) => f.dimension);
253
+ if (capped.length > 0)
254
+ notices.push(truncationNotice(capped, cfg.facetBucketCap, Boolean(input.sequence)));
216
255
  notices.push(...coverageNotices(facets, result.total));
256
+ }
217
257
  if (notices.length > 0)
218
258
  ctx.enrich.notice(notices.join(' '));
219
259
  return { hits, ...(facets ? { facets } : {}) };
@@ -1 +1 @@
1
- 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@@ -45,6 +45,25 @@ export declare const FACET_DIMENSIONS: {
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  export type FacetDimensionName = keyof typeof FACET_DIMENSIONS;
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  /** All supported dimension names (for Zod enums). */
47
47
  export declare const FACET_DIMENSION_NAMES: [FacetDimensionName, ...FacetDimensionName[]];
48
- /** Build a {@link FacetSpec} for a dimension, with an optional interval override and nested child. */
48
+ /** The histogram / date-histogram dimensions, in enum order — the set an `interval` can reach. */
49
+ export declare const INTERVAL_DIMENSION_NAMES: ("method" | "molecular_weight" | "organism" | "polymer_type" | "release_year" | "resolution")[];
50
+ /**
51
+ * Which requested dimension can consume an `interval` override, or `undefined`
52
+ * when neither can. Compatibility is by value type rather than merely "not
53
+ * terms": a numeric bin width belongs to a `histogram` dimension, the `year`
54
+ * period to a `date_histogram` one. The primary position wins when both could
55
+ * take it, so an ambiguous override lands where the caller can predict.
56
+ */
57
+ export declare function intervalTarget(interval: number | string, dimension: FacetDimensionName, child?: FacetDimensionName): FacetDimensionName | undefined;
58
+ /**
59
+ * Build a {@link FacetSpec} for a dimension, with an optional interval override
60
+ * and nested child. The override reaches whichever of the two positions can
61
+ * consume it ({@link intervalTarget}) — RCSB honours a per-position `interval`
62
+ * on a nested facet, so a histogram child is not stuck on its default just
63
+ * because the parent aggregates by terms. The position that cannot consume it
64
+ * keeps its own default, and an override no position accepts is dropped rather
65
+ * than sent upstream; callers that must reject that case ask
66
+ * {@link intervalTarget} first.
67
+ */
49
68
  export declare function buildFacetSpec(dimension: FacetDimensionName, interval?: number | string, child?: FacetDimensionName): FacetSpec;
50
69
  //# sourceMappingURL=facets.d.ts.map
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