@cyanheads/protein-mcp-server 0.3.1 → 0.3.2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/AGENTS.md +1 -1
- package/CLAUDE.md +1 -1
- package/README.md +1 -1
- package/changelog/0.3.x/0.3.2.md +18 -0
- package/dist/mcp-server/tools/definitions/find-similar.tool.d.ts +1 -0
- package/dist/mcp-server/tools/definitions/find-similar.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/find-similar.tool.js +15 -3
- package/dist/mcp-server/tools/definitions/find-similar.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/track-ligands.tool.d.ts +2 -1
- package/dist/mcp-server/tools/definitions/track-ligands.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/track-ligands.tool.js +50 -14
- package/dist/mcp-server/tools/definitions/track-ligands.tool.js.map +1 -1
- package/dist/services/rcsb/rcsb-service.d.ts +13 -1
- package/dist/services/rcsb/rcsb-service.d.ts.map +1 -1
- package/dist/services/rcsb/rcsb-service.js +44 -18
- package/dist/services/rcsb/rcsb-service.js.map +1 -1
- package/package.json +1 -1
- package/server.json +3 -3
package/AGENTS.md
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# Developer Protocol
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**Server:** protein-mcp-server
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**Version:** 0.3.
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**Version:** 0.3.2
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**Framework:** [@cyanheads/mcp-ts-core](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) `^0.10.10`
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**Engines:** Bun ≥1.3.0, Node ≥24.0.0
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**MCP SDK:** `@modelcontextprotocol/sdk` ^1.29.0
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package/CLAUDE.md
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# Developer Protocol
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**Server:** protein-mcp-server
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**Version:** 0.3.
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**Version:** 0.3.2
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**Framework:** [@cyanheads/mcp-ts-core](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) `^0.10.10`
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**Engines:** Bun ≥1.3.0, Node ≥24.0.0
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**MCP SDK:** `@modelcontextprotocol/sdk` ^1.29.0
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package/README.md
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<div align="center">
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[](./CHANGELOG.md) [](./LICENSE) [](https://github.com/users/cyanheads/packages/container/package/protein-mcp-server) [](https://modelcontextprotocol.io/) [](https://www.npmjs.com/package/@cyanheads/protein-mcp-server) [](https://www.typescriptlang.org/) [](https://bun.sh/)
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</div>
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---
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summary: "protein_track_ligands find_ligand now ranks by deposition frequency instead of name order; structures_with_ligand sorts by resolution instead of a constant score; protein_find_similar sequence hits emit a chainable entry id with the entity id preserved separately."
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breaking: false
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security: false
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---
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# 0.3.2 — 2026-07-03
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## Added
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- **`protein_track_ligands` `find_ligand`** — ligand objects carry a new `depositionCount` field (PDB entries containing the component); candidates are sorted by it, most-deposited first. ([#17](https://github.com/cyanheads/protein-mcp-server/issues/17))
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- **`protein_find_similar` `by:"sequence"`** — hits carry a new optional `entityId` field with the raw matched polymer-entity ID (e.g. `1A00_1`). ([#18](https://github.com/cyanheads/protein-mcp-server/issues/18))
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## Changed
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- **`protein_track_ligands` `find_ligand`** — candidate ranking is deposition-frequency order instead of RCSB's name-string match order, so the canonical component (e.g. `HEM` for "heme") surfaces first instead of a near-namesake. ([#17](https://github.com/cyanheads/protein-mcp-server/issues/17))
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- **`protein_find_similar` `by:"sequence"`** — `id` is now the bare, chainable PDB entry ID (e.g. `1A00`) instead of the raw polymer-entity ID (`1A00_1`); the entity ID moved to the new `entityId` field. ([#18](https://github.com/cyanheads/protein-mcp-server/issues/18))
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- **`protein_track_ligands` `structures_with_ligand`** — entries drop the constant, meaningless `score` field in favor of `resolution` (Å) and sort best-resolution-first, instead of the undocumented PDB-ID-ascending order. ([#19](https://github.com/cyanheads/protein-mcp-server/issues/19))
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@@ -33,6 +33,7 @@ export declare const findSimilar: import("@cyanheads/mcp-ts-core").ToolDefinitio
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ticketId: z.ZodOptional<z.ZodString>;
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hits: z.ZodArray<z.ZodObject<{
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id: z.ZodString;
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entityId: z.ZodOptional<z.ZodString>;
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source: z.ZodEnum<{
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experimental: "experimental";
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predicted: "predicted";
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{"version":3,"file":"find-similar.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/find-similar.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAA6B,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACtE,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;
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{"version":3,"file":"find-similar.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/find-similar.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAA6B,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACtE,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAkHjE,eAAO,MAAM,WAAW;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAwEtB,CAAC"}
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@@ -60,7 +60,13 @@ const outputSchema = z.object({
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hits: z
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.array(z
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.object({
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id: z
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id: z
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.string()
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.describe('Hit identifier that chains directly into protein_get_structure: a bare PDB entry ID (e.g. 1A00), or a UniProt accession for predicted hits.'),
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entityId: z
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.string()
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.optional()
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.describe('Matched polymer-entity ID (e.g. 1A00_1) for sequence hits; the chainable entry ID is in `id`.'),
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source: z
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.enum(['experimental', 'predicted'])
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.describe('Whether the hit is an experimental or predicted structure.'),
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if (h.title)
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lines.push(h.title);
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const parts = [
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h.entityId ? `**Entity:** ${h.entityId}` : null,
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typeof h.score === 'number' ? `**Score:** ${h.score}` : null,
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typeof h.evalue === 'number' ? `**E-value:** ${h.evalue}` : null,
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typeof h.identity === 'number' ? `**Identity:** ${h.identity}` : null,
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engine: 'RCSB mmseqs2',
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status: 'complete',
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hits: result.hits.map((h) => {
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// mmseqs2 emits polymer-entity IDs (1A00_1); expose the bare entry ID as
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// `id` so it chains uniformly into protein_get_structure like the other
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// tools, and keep the raw entity ID as `entityId` for the matched entity.
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const entryId = entryIdOf(h.id);
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const meta = metaById.get(entryId);
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return {
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id:
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id: entryId,
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entityId: h.id,
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source: 'experimental',
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score: h.score,
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...(meta?.title ? { title: meta.title } : {}),
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ACJ,OAAO,GAAG,CAAC,QAAQ,CAAC;IACtB,CAAC;IACD,IAAI,KAAK,CAAC,OAAO,EAAE,CAAC;QAClB,MAAM,GAAG,GAAG,MAAM,iBAAiB,EAAE,CAAC,WAAW,CAAC,KAAK,CAAC,OAAO,EAAE,GAAG,CAAC,CAAC;QACtE,IAAI,CAAC,GAAG;YACN,MAAM,GAAG,CAAC,IAAI,CACZ,aAAa,EACb,2CAA2C,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,GAAG,EACzE,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,aAAa,CAAC,EAAE,CACtC,CAAC;QACJ,OAAO,GAAG,CAAC;IACb,CAAC;IACD,MAAM,GAAG,CAAC,IAAI,CAAC,eAAe,EAAE,wDAAwD,EAAE;QACxF,GAAG,GAAG,CAAC,WAAW,CAAC,eAAe,CAAC;KACpC,CAAC,CAAC;AACL,CAAC;AAED,4FAA4F;AAC5F,KAAK,UAAU,qBAAqB,CAClC,KAAuB,EACvB,GAAQ;IAER,MAAM,IAAI,GAAG,cAAc,EAAE,CAAC;IAC9B,IAAI,KAAK,CAAC,MAAM,IAAI,OAAO,CAAC,KAAK,CAAC,MAAM,CAAC,EAAE,CAAC;QAC1C,MAAM,EAAE,GAAG,KAAK,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC;QACtC,MAAM,OAAO,GAAG,MAAM,mBAAmB,CAAC,IAAI,CAAC,iBAAiB,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,GAAG,CAAC,CAAC;QAClF,OAAO,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,EAAE,MAAM,EAAE,CAAC;IAC5C,CAAC;IACD,IAAI,KAAK,CAAC,OAAO,IAAI,kBAAkB,CAAC,KAAK,CAAC,OAAO,CAAC,EAAE,CAAC;QACvD,MAAM,KAAK,GAAG,MAAM,mBAAmB,EAAE,CAAC,aAAa,CAAC,KAAK,CAAC,OAAO,EAAE,GAAG,CAAC,CAAC;QAC5E,IAAI,CAAC,KAAK,EAAE,MAAM,EAAE,CAAC;YACnB,MAAM,GAAG,CAAC,IAAI,CACZ,aAAa,EACb,iDAAiD,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,GAAG,EAC/E,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,aAAa,CAAC,EAAE,CACtC,CAAC;QACJ,CAAC;QACD,OAAO;YACL,OAAO,EAAE,MAAM,mBAAmB,CAAC,KAAK,CAAC,MAAM,EAAE,GAAG,CAAC;YACrD,QAAQ,EAAE,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,MAAM;SAC/C,CAAC;IACJ,CAAC;IACD,MAAM,GAAG,CAAC,IAAI,CACZ,eAAe,EACf,4EAA4E,EAC5E,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,eAAe,CAAC,EAAE,CACxC,CAAC;AACJ,CAAC;AAED,SAAS,mBAAmB,CAAC,GAAW,EAAE,GAAQ;IAChD,OAAO,SAAS,CAAC,GAAG,EAAE,GAAG,EAAE;QACzB,SAAS,EAAE,8BAA8B;QACzC,KAAK,EAAE,iBAAiB;QACxB,WAAW,EAAE,GAAG;QAChB,UAAU,EAAE,CAAC;KACd,CAAC,CAAC;AACL,CAAC"}
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@@ -31,10 +31,11 @@ export declare const trackLigands: import("@cyanheads/mcp-ts-core").ToolDefiniti
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31
31
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smiles: z.ZodOptional<z.ZodString>;
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32
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inchikey: z.ZodOptional<z.ZodString>;
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type: z.ZodOptional<z.ZodString>;
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+
depositionCount: z.ZodNumber;
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34
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}, z.core.$strip>>>;
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structures: z.ZodOptional<z.ZodArray<z.ZodObject<{
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id: z.ZodString;
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-
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+
resolution: z.ZodOptional<z.ZodNumber>;
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}, z.core.$strip>>>;
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39
40
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bindingSites: z.ZodOptional<z.ZodArray<z.ZodObject<{
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40
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ligandCompId: z.ZodString;
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"track-ligands.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;
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1
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+
{"version":3,"file":"track-ligands.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AA0CjE,eAAO,MAAM,YAAY;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAoOvB,CAAC"}
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@@ -19,6 +19,9 @@ const chemCompSchema = z
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19
19
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smiles: z.string().optional().describe('Isomeric SMILES.'),
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20
20
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inchikey: z.string().optional().describe('InChIKey.'),
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21
21
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type: z.string().optional().describe('Component type (e.g. non-polymer).'),
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22
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+
depositionCount: z
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23
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+
.number()
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24
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+
.describe('Number of PDB entries containing this component (deposition frequency). Candidates are ranked by this value, most-deposited first.'),
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22
25
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})
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23
26
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.describe('A resolved chemical component (ligand) and its identifiers.');
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24
27
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const bindingSiteSchema = z
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@@ -40,10 +43,12 @@ const bindingSiteSchema = z
|
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40
43
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export const trackLigands = tool('protein_track_ligands', {
|
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41
44
|
title: 'protein-mcp-server: track ligands',
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42
45
|
description: 'Ligand discovery and binding-site analysis across the PDB. mode "find_ligand" resolves a name or ' +
|
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43
|
-
'formula to chemical component IDs with metadata (formula, weight, SMILES)
|
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44
|
-
'
|
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45
|
-
'
|
|
46
|
-
'
|
|
46
|
+
'formula to chemical component IDs with metadata (formula, weight, SMILES), ranked by deposition ' +
|
|
47
|
+
'frequency — most-deposited component first, so the top hit is the most common match for the name, ' +
|
|
48
|
+
'not necessarily an exact name-string match. mode "structures_with_ligand" returns PDB entries ' +
|
|
49
|
+
'containing a ligand (by exact component ID — get the ID from find_ligand first), highest-resolution ' +
|
|
50
|
+
'first, each with its resolution in Å. mode "binding_site" returns the protein residues lining a ' +
|
|
51
|
+
"ligand's pocket in a given structure, with contact distances. Binding sites are experimental-only " +
|
|
47
52
|
'(computed from deposited coordinates; predicted models carry no bound ligands).',
|
|
48
53
|
annotations: { readOnlyHint: true, openWorldHint: true },
|
|
49
54
|
errors: [
|
|
@@ -90,11 +95,14 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
90
95
|
.array(z
|
|
91
96
|
.object({
|
|
92
97
|
id: z.string().describe('PDB entry ID containing the ligand.'),
|
|
93
|
-
|
|
98
|
+
resolution: z
|
|
99
|
+
.number()
|
|
100
|
+
.optional()
|
|
101
|
+
.describe('Best reported resolution in Å (absent for methods without one, e.g. NMR).'),
|
|
94
102
|
})
|
|
95
|
-
.describe('A PDB entry containing the ligand.'))
|
|
103
|
+
.describe('A PDB entry containing the ligand, with its resolution.'))
|
|
96
104
|
.optional()
|
|
97
|
-
.describe('PDB entries containing the ligand (structures_with_ligand).'),
|
|
105
|
+
.describe('PDB entries containing the ligand, highest-resolution first (structures_with_ligand).'),
|
|
98
106
|
bindingSites: z
|
|
99
107
|
.array(bindingSiteSchema)
|
|
100
108
|
.optional()
|
|
@@ -120,7 +128,21 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
120
128
|
...ctx.recoveryFor('missing_param'),
|
|
121
129
|
});
|
|
122
130
|
const ids = await rcsb.findChemComps(input.query, input.limit, ctx);
|
|
123
|
-
|
|
131
|
+
// Resolve each candidate's metadata and its deposition frequency (entries
|
|
132
|
+
// containing it) in parallel, then re-rank by that count — the canonical
|
|
133
|
+
// component (e.g. HEM for "heme") is the most-deposited, but RCSB's name
|
|
134
|
+
// ranking buries it below near-namesakes. Re-rank, never filter: same set,
|
|
135
|
+
// reordered. Candidate count is already bounded by `limit` via findChemComps.
|
|
136
|
+
const resolved = await mapWithConcurrency(ids, cfg.fanoutConcurrency, async (id) => {
|
|
137
|
+
const [chem, depositionCount] = await Promise.all([
|
|
138
|
+
rcsb.getChemComp(id, ctx),
|
|
139
|
+
rcsb.countEntriesWithLigand(id, ctx),
|
|
140
|
+
]);
|
|
141
|
+
return chem ? { ...chem, depositionCount } : null;
|
|
142
|
+
});
|
|
143
|
+
const ligands = resolved
|
|
144
|
+
.filter((c) => c != null)
|
|
145
|
+
.sort((a, b) => b.depositionCount - a.depositionCount);
|
|
124
146
|
if (ligands.length === 0) {
|
|
125
147
|
throw ctx.fail('not_found', `No chemical component matched "${input.query}".`, {
|
|
126
148
|
recovery: {
|
|
@@ -144,10 +166,23 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
144
166
|
if (result.hits.length === 0) {
|
|
145
167
|
ctx.enrich.notice(`No PDB entries contain ${compId}. Verify the component ID via mode find_ligand.`);
|
|
146
168
|
}
|
|
147
|
-
|
|
148
|
-
|
|
149
|
-
|
|
150
|
-
|
|
169
|
+
// Replace RCSB's uniform containment score (noise for a boolean filter) with
|
|
170
|
+
// each entry's resolution, enriched via the same batched entry-metadata path
|
|
171
|
+
// the other tools use. The search is resolution-sorted server-side; sort
|
|
172
|
+
// again by the enriched value since getEntries does not preserve input order.
|
|
173
|
+
const ids = result.hits.map((h) => h.id);
|
|
174
|
+
const metaById = new Map();
|
|
175
|
+
if (ids.length > 0) {
|
|
176
|
+
for (const meta of await rcsb.getEntries(ids, ctx))
|
|
177
|
+
metaById.set(meta.id, meta);
|
|
178
|
+
}
|
|
179
|
+
const structures = ids
|
|
180
|
+
.map((id) => {
|
|
181
|
+
const resolution = metaById.get(id.toUpperCase())?.resolution;
|
|
182
|
+
return { id, ...(typeof resolution === 'number' ? { resolution } : {}) };
|
|
183
|
+
})
|
|
184
|
+
.sort((a, b) => (a.resolution ?? Infinity) - (b.resolution ?? Infinity));
|
|
185
|
+
return { mode: input.mode, structures };
|
|
151
186
|
}
|
|
152
187
|
// binding_site
|
|
153
188
|
const compId = input.comp_id?.toUpperCase();
|
|
@@ -181,6 +216,7 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
181
216
|
l.formula ? `**Formula:** ${l.formula}` : null,
|
|
182
217
|
typeof l.formulaWeight === 'number' ? `**Weight:** ${l.formulaWeight} Da` : null,
|
|
183
218
|
l.type ? `**Type:** ${l.type}` : null,
|
|
219
|
+
typeof l.depositionCount === 'number' ? `**PDB entries:** ${l.depositionCount}` : null,
|
|
184
220
|
].filter(Boolean);
|
|
185
221
|
if (parts.length > 0)
|
|
186
222
|
lines.push(parts.join(' | '));
|
|
@@ -193,8 +229,8 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
193
229
|
lines.push(`\n**${result.structures.length} structures:**`);
|
|
194
230
|
lines.push(result.structures.map((s) => s.id).join(', '));
|
|
195
231
|
for (const s of result.structures) {
|
|
196
|
-
if (typeof s.
|
|
197
|
-
lines.push(`- ${s.id}
|
|
232
|
+
if (typeof s.resolution === 'number')
|
|
233
|
+
lines.push(`- ${s.id} — ${s.resolution.toFixed(2)} Å`);
|
|
198
234
|
}
|
|
199
235
|
}
|
|
200
236
|
for (const site of result.bindingSites ?? []) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"track-ligands.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAC5D,OAAO,EAAE,cAAc,EAAE,MAAM,iCAAiC,CAAC;AAEjE,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAEhE,MAAM,cAAc,GAAG,CAAC;KACrB,MAAM,CAAC;IACN,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wCAAwC,CAAC;IACrE,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,gBAAgB,CAAC;IACtD,OAAO,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,oBAAoB,CAAC;IAC7D,aAAa,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,uBAAuB,CAAC;IACtE,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kBAAkB,CAAC;IAC1D,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,WAAW,CAAC;IACrD,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,oCAAoC,CAAC;
|
|
1
|
+
{"version":3,"file":"track-ligands.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAC5D,OAAO,EAAE,cAAc,EAAE,MAAM,iCAAiC,CAAC;AAEjE,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAEhE,MAAM,cAAc,GAAG,CAAC;KACrB,MAAM,CAAC;IACN,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wCAAwC,CAAC;IACrE,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,gBAAgB,CAAC;IACtD,OAAO,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,oBAAoB,CAAC;IAC7D,aAAa,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,uBAAuB,CAAC;IACtE,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kBAAkB,CAAC;IAC1D,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,WAAW,CAAC;IACrD,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,oCAAoC,CAAC;IAC1E,eAAe,EAAE,CAAC;SACf,MAAM,EAAE;SACR,QAAQ,CACP,oIAAoI,CACrI;CACJ,CAAC;KACD,QAAQ,CAAC,6DAA6D,CAAC,CAAC;AAE3E,MAAM,iBAAiB,GAAG,CAAC;KACxB,MAAM,CAAC;IACN,YAAY,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,qCAAqC,CAAC;IACxE,YAAY,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;IAChF,QAAQ,EAAE,CAAC;SACR,KAAK,CACJ,CAAC;SACE,MAAM,CAAC;QACN,aAAa,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sCAAsC,CAAC;QAC1E,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;QAC/D,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,4BAA4B,CAAC;QACnE,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sCAAsC,CAAC;KACjF,CAAC;SACD,QAAQ,CAAC,8CAA8C,CAAC,CAC5D;SACA,QAAQ,CAAC,oDAAoD,CAAC;CAClE,CAAC;KACD,QAAQ,CAAC,+DAA+D,CAAC,CAAC;AAE7E,MAAM,CAAC,MAAM,YAAY,GAAG,IAAI,CAAC,uBAAuB,EAAE;IACxD,KAAK,EAAE,mCAAmC;IAC1C,WAAW,EACT,mGAAmG;QACnG,kGAAkG;QAClG,oGAAoG;QACpG,gGAAgG;QAChG,sGAAsG;QACtG,kGAAkG;QAClG,oGAAoG;QACpG,iFAAiF;IACnF,WAAW,EAAE,EAAE,YAAY,EAAE,IAAI,EAAE,aAAa,EAAE,IAAI,EAAE;IAExD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,eAAe;YACvB,IAAI,EAAE,gBAAgB,CAAC,aAAa;YACpC,IAAI,EAAE,8HAA8H;YACpI,QAAQ,EACN,0IAA0I;SAC7I;QACD;YACE,MAAM,EAAE,WAAW;YACnB,IAAI,EAAE,gBAAgB,CAAC,QAAQ;YAC/B,IAAI,EAAE,iGAAiG;YACvG,QAAQ,EACN,kJAAkJ;SACrJ;KACF;IAED,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,IAAI,EAAE,CAAC;aACJ,IAAI,CAAC,CAAC,aAAa,EAAE,wBAAwB,EAAE,cAAc,CAAC,CAAC;aAC/D,QAAQ,CACP,0FAA0F,CAC3F;QACH,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,4CAA4C,CAAC;QACnF,OAAO,EAAE,CAAC;aACP,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,8EAA8E,CAAC;QAC3F,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,mCAAmC,CAAC;QAC3E,KAAK,EAAE,CAAC;aACL,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CAAC,oCAAoC,CAAC;KAClD,CAAC;IAEF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,IAAI,EAAE,CAAC;aACJ,IAAI,CAAC,CAAC,aAAa,EAAE,wBAAwB,EAAE,cAAc,CAAC,CAAC;aAC/D,QAAQ,CAAC,cAAc,CAAC;QAC3B,OAAO,EAAE,CAAC;aACP,KAAK,CAAC,cAAc,CAAC;aACrB,QAAQ,EAAE;aACV,QAAQ,CAAC,6CAA6C,CAAC;QAC1D,UAAU,EAAE,CAAC;aACV,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,EAAE,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,qCAAqC,CAAC;YAC9D,UAAU,EAAE,CAAC;iBACV,MAAM,EAAE;iBACR,QAAQ,EAAE;iBACV,QAAQ,CACP,2EAA2E,CAC5E;SACJ,CAAC;aACD,QAAQ,CAAC,yDAAyD,CAAC,CACvE;aACA,QAAQ,EAAE;aACV,QAAQ,CACP,uFAAuF,CACxF;QACH,YAAY,EAAE,CAAC;aACZ,KAAK,CAAC,iBAAiB,CAAC;aACxB,QAAQ,EAAE;aACV,QAAQ,CAAC,uCAAuC,CAAC;KACrD,CAAC;IAEF,UAAU,EAAE;QACV,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,oEAAoE,CAAC;QACjF,cAAc,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,0CAA0C,CAAC;QAC1F,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,gEAAgE,CAAC;KAC9E;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,IAAI,GAAG,cAAc,EAAE,CAAC;QAC9B,MAAM,GAAG,GAAG,eAAe,EAAE,CAAC;QAE9B,IAAI,KAAK,CAAC,IAAI,KAAK,aAAa,EAAE,CAAC;YACjC,IAAI,CAAC,KAAK,CAAC,KAAK;gBACd,MAAM,GAAG,CAAC,IAAI,CAAC,eAAe,EAAE,yDAAyD,EAAE;oBACzF,GAAG,GAAG,CAAC,WAAW,CAAC,eAAe,CAAC;iBACpC,CAAC,CAAC;YACL,MAAM,GAAG,GAAG,MAAM,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;YACpE,0EAA0E;YAC1E,yEAAyE;YACzE,yEAAyE;YACzE,2EAA2E;YAC3E,8EAA8E;YAC9E,MAAM,QAAQ,GAAG,MAAM,kBAAkB,CAAC,GAAG,EAAE,GAAG,CAAC,iBAAiB,EAAE,KAAK,EAAE,EAAE,EAAE,EAAE;gBACjF,MAAM,CAAC,IAAI,EAAE,eAAe,CAAC,GAAG,MAAM,OAAO,CAAC,GAAG,CAAC;oBAChD,IAAI,CAAC,WAAW,CAAC,EAAE,EAAE,GAAG,CAAC;oBACzB,IAAI,CAAC,sBAAsB,CAAC,EAAE,EAAE,GAAG,CAAC;iBACrC,CAAC,CAAC;gBACH,OAAO,IAAI,CAAC,CAAC,CAAC,EAAE,GAAG,IAAI,EAAE,eAAe,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC;YACpD,CAAC,CAAC,CAAC;YACH,MAAM,OAAO,GAAG,QAAQ;iBACrB,MAAM,CAAC,CAAC,CAAC,EAA+C,EAAE,CAAC,CAAC,IAAI,IAAI,CAAC;iBACrE,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,GAAG,CAAC,CAAC,eAAe,CAAC,CAAC;YACzD,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;gBACzB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,EAAE,kCAAkC,KAAK,CAAC,KAAK,IAAI,EAAE;oBAC7E,QAAQ,EAAE;wBACR,IAAI,EAAE,sBAAsB,KAAK,CAAC,KAAK,iDAAiD;qBACzF;iBACF,CAAC,CAAC;YACL,CAAC;YACD,OAAO,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,EAAE,OAAO,EAAE,CAAC;QACvC,CAAC;QAED,IAAI,KAAK,CAAC,IAAI,KAAK,wBAAwB,EAAE,CAAC;YAC5C,MAAM,MAAM,GA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@@ -42,11 +42,23 @@ export declare class RcsbService {
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42
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limit?: number;
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43
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contentType?: ContentType;
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44
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}, ctx: Context): Promise<SearchResult>;
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45
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-
/**
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45
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+
/**
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46
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+
* Find entries containing a given ligand (exact chemical component ID),
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47
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+
* highest-resolution first. Containment is boolean so RCSB's relevance score is
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48
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+
* uniform; a server-side resolution sort orders the page by a signal that
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49
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+
* actually discriminates (the returned page is the globally best-resolution
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50
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+
* entries, not an arbitrary PDB-ID-ascending slice).
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51
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+
*/
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52
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searchByLigand(compId: string, opts: {
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limit?: number;
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contentType?: ContentType;
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49
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}, ctx: Context): Promise<SearchResult>;
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+
/**
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57
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+
* Count PDB entries containing a given ligand (its deposition frequency). Used
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58
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+
* to re-rank name-search candidates so the canonical, most-deposited component
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59
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+
* surfaces first — a count-only query (rows 0), no rows or sort pulled.
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60
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+
*/
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61
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+
countEntriesWithLigand(compId: string, ctx: Context): Promise<number>;
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50
62
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/** Resolve a ligand name/synonym to candidate chemical component IDs. */
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51
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findChemComps(query: string, limit: number, ctx: Context): Promise<string[]>;
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52
64
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/** Facet-only aggregation over an optional scoping query (no row pull). */
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@@ -1 +1 @@
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1
|
-
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1
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@@ -71,27 +71,26 @@ export class RcsbService {
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const raw = await this.postSearch(body, ctx, 'RcsbService.searchSequence');
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return { total: raw.total_count ?? 0, hits: normalizeHits(raw.result_set) };
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}
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/**
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/**
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* Find entries containing a given ligand (exact chemical component ID),
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* highest-resolution first. Containment is boolean so RCSB's relevance score is
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* uniform; a server-side resolution sort orders the page by a signal that
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* actually discriminates (the returned page is the globally best-resolution
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* entries, not an arbitrary PDB-ID-ascending slice).
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*/
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81
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async searchByLigand(compId, opts, ctx) {
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const
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query: {
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type: 'terminal',
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service: 'text_chem',
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parameters: {
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attribute: 'rcsb_chem_comp_container_identifiers.comp_id',
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operator: 'exact_match',
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value: compId.toUpperCase(),
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},
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-
},
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return_type: 'entry',
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request_options: {
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-
...contentTypeOption(opts.contentType ?? 'experimental'),
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paginate: { start: 0, rows: opts.limit ?? 25 },
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-
},
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91
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-
};
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92
|
-
const raw = await this.postSearch(body, ctx, 'RcsbService.searchByLigand');
|
|
82
|
+
const raw = await this.postSearch(ligandContainmentQuery(compId, opts.contentType, opts.limit ?? 25, true), ctx, 'RcsbService.searchByLigand');
|
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93
83
|
return { total: raw.total_count ?? 0, hits: normalizeHits(raw.result_set) };
|
|
94
84
|
}
|
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85
|
+
/**
|
|
86
|
+
* Count PDB entries containing a given ligand (its deposition frequency). Used
|
|
87
|
+
* to re-rank name-search candidates so the canonical, most-deposited component
|
|
88
|
+
* surfaces first — a count-only query (rows 0), no rows or sort pulled.
|
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89
|
+
*/
|
|
90
|
+
async countEntriesWithLigand(compId, ctx) {
|
|
91
|
+
const raw = await this.postSearch(ligandContainmentQuery(compId, undefined, 0, false), ctx, 'RcsbService.countEntriesWithLigand');
|
|
92
|
+
return raw.total_count ?? 0;
|
|
93
|
+
}
|
|
95
94
|
/** Resolve a ligand name/synonym to candidate chemical component IDs. */
|
|
96
95
|
async findChemComps(query, limit, ctx) {
|
|
97
96
|
// Match the term against both the formal component name and its synonyms:
|
|
@@ -298,6 +297,33 @@ function contentTypeOption(contentType) {
|
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|
298
297
|
return {};
|
|
299
298
|
return { results_content_type: [contentType] };
|
|
300
299
|
}
|
|
300
|
+
/**
|
|
301
|
+
* Ligand-containment search body (exact chemical-component ID), shared by
|
|
302
|
+
* searchByLigand and countEntriesWithLigand. Defaults to experimental content;
|
|
303
|
+
* `rows` bounds the page (0 for a count-only query), and `sortByResolution`
|
|
304
|
+
* orders entries best-resolution-first (skip it for counts — order is moot).
|
|
305
|
+
*/
|
|
306
|
+
function ligandContainmentQuery(compId, contentType, rows, sortByResolution) {
|
|
307
|
+
return {
|
|
308
|
+
query: {
|
|
309
|
+
type: 'terminal',
|
|
310
|
+
service: 'text_chem',
|
|
311
|
+
parameters: {
|
|
312
|
+
attribute: 'rcsb_chem_comp_container_identifiers.comp_id',
|
|
313
|
+
operator: 'exact_match',
|
|
314
|
+
value: compId.toUpperCase(),
|
|
315
|
+
},
|
|
316
|
+
},
|
|
317
|
+
return_type: 'entry',
|
|
318
|
+
request_options: {
|
|
319
|
+
...contentTypeOption(contentType ?? 'experimental'),
|
|
320
|
+
paginate: { start: 0, rows },
|
|
321
|
+
...(sortByResolution
|
|
322
|
+
? { sort: [{ sort_by: 'rcsb_entry_info.resolution_combined', direction: 'asc' }] }
|
|
323
|
+
: {}),
|
|
324
|
+
},
|
|
325
|
+
};
|
|
326
|
+
}
|
|
301
327
|
/** Translate a friendly FacetSpec into the RCSB facet request shape (recursively). */
|
|
302
328
|
export function toRcsbFacet(spec) {
|
|
303
329
|
const facet = {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@cyanheads/protein-mcp-server",
|
|
3
|
-
"version": "0.3.
|
|
3
|
+
"version": "0.3.2",
|
|
4
4
|
"mcpName": "io.github.cyanheads/protein-mcp-server",
|
|
5
5
|
"description": "Federated protein structure & annotation across experimental (PDB) and predicted (AlphaFold) models via MCP. STDIO or Streamable HTTP.",
|
|
6
6
|
"type": "module",
|
package/server.json
CHANGED
|
@@ -6,7 +6,7 @@
|
|
|
6
6
|
"url": "https://github.com/cyanheads/protein-mcp-server",
|
|
7
7
|
"source": "github"
|
|
8
8
|
},
|
|
9
|
-
"version": "0.3.
|
|
9
|
+
"version": "0.3.2",
|
|
10
10
|
"remotes": [
|
|
11
11
|
{
|
|
12
12
|
"type": "streamable-http",
|
|
@@ -19,7 +19,7 @@
|
|
|
19
19
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
20
20
|
"identifier": "@cyanheads/protein-mcp-server",
|
|
21
21
|
"runtimeHint": "node",
|
|
22
|
-
"version": "0.3.
|
|
22
|
+
"version": "0.3.2",
|
|
23
23
|
"packageArguments": [
|
|
24
24
|
{
|
|
25
25
|
"type": "positional",
|
|
@@ -48,7 +48,7 @@
|
|
|
48
48
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
49
49
|
"identifier": "@cyanheads/protein-mcp-server",
|
|
50
50
|
"runtimeHint": "node",
|
|
51
|
-
"version": "0.3.
|
|
51
|
+
"version": "0.3.2",
|
|
52
52
|
"packageArguments": [
|
|
53
53
|
{
|
|
54
54
|
"type": "positional",
|