@cyanheads/pubchem-mcp-server 0.1.16 → 0.1.18
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/README.md +4 -10
- package/dist/index.js +17 -0
- package/dist/index.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-bioactivity.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-bioactivity.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-bioactivity.tool.js +7 -6
- package/dist/mcp-server/tools/definitions/get-bioactivity.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.js +15 -31
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-image.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-image.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-image.tool.js +6 -2
- package/dist/mcp-server/tools/definitions/get-compound-image.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.js +6 -4
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js +11 -9
- package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-summary.tool.d.ts +2 -3
- package/dist/mcp-server/tools/definitions/get-summary.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-summary.tool.js +3 -9
- package/dist/mcp-server/tools/definitions/get-summary.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/index.d.ts +23 -8
- package/dist/mcp-server/tools/definitions/index.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-assays.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/search-assays.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-assays.tool.js +6 -8
- package/dist/mcp-server/tools/definitions/search-assays.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts +17 -1
- package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-compounds.tool.js +43 -24
- package/dist/mcp-server/tools/definitions/search-compounds.tool.js.map +1 -1
- package/dist/services/pubchem/pubchem-client.d.ts.map +1 -1
- package/dist/services/pubchem/pubchem-client.js +17 -43
- package/dist/services/pubchem/pubchem-client.js.map +1 -1
- package/package.json +4 -6
- package/server.json +3 -3
package/README.md
CHANGED
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@@ -6,7 +6,7 @@
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<div align="center">
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[](./CHANGELOG.md) [](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) [](https://modelcontextprotocol.io/) [](./LICENSE) [](https://www.typescriptlang.org/) [](https://bun.sh/)
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</div>
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@@ -171,17 +171,11 @@ No API keys are required — PubChem's API is freely accessible.
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### Local Development
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- **Build and run
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- **Build and run:**
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```sh
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bun run
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bun run start:
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```
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- **Run in dev mode (auto-reload):**
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```sh
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bun run dev:stdio # or dev:http
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bun run rebuild
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bun run start:stdio # or start:http
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```
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- **Run checks and tests:**
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package/dist/index.js
CHANGED
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@@ -9,6 +9,23 @@ import { allToolDefinitions } from './mcp-server/tools/definitions/index.js';
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import { initPubChemClient } from './services/pubchem/pubchem-client.js';
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await createApp({
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tools: allToolDefinitions,
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landing: {
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tagline: 'Search PubChem for chemical compounds, properties, safety, bioactivity, and cross-references.',
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repoRoot: 'https://github.com/cyanheads/pubchem-mcp-server',
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links: [
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{ label: 'PubChem', href: 'https://pubchem.ncbi.nlm.nih.gov/', external: true },
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{
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label: 'PUG REST docs',
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href: 'https://pubchem.ncbi.nlm.nih.gov/docs/pug-rest',
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external: true,
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},
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{
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label: 'PUG View docs',
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href: 'https://pubchem.ncbi.nlm.nih.gov/docs/pug-view',
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external: true,
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},
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],
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},
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setup() {
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initPubChemClient();
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},
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package/dist/index.js.map
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@@ -1 +1 @@
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{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";AACA;;;;GAIG;AAEH,OAAO,EAAE,SAAS,EAAE,MAAM,wBAAwB,CAAC;AACnD,OAAO,EAAE,kBAAkB,EAAE,MAAM,yCAAyC,CAAC;AAC7E,OAAO,EAAE,iBAAiB,EAAE,MAAM,sCAAsC,CAAC;AAEzE,MAAM,SAAS,CAAC;IACd,KAAK,EAAE,kBAAkB;IACzB,KAAK;QACH,iBAAiB,EAAE,CAAC;IACtB,CAAC;CACF,CAAC,CAAC"}
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{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";AACA;;;;GAIG;AAEH,OAAO,EAAE,SAAS,EAAE,MAAM,wBAAwB,CAAC;AACnD,OAAO,EAAE,kBAAkB,EAAE,MAAM,yCAAyC,CAAC;AAC7E,OAAO,EAAE,iBAAiB,EAAE,MAAM,sCAAsC,CAAC;AAEzE,MAAM,SAAS,CAAC;IACd,KAAK,EAAE,kBAAkB;IACzB,OAAO,EAAE;QACP,OAAO,EACL,+FAA+F;QACjG,QAAQ,EAAE,iDAAiD;QAC3D,KAAK,EAAE;YACL,EAAE,KAAK,EAAE,SAAS,EAAE,IAAI,EAAE,mCAAmC,EAAE,QAAQ,EAAE,IAAI,EAAE;YAC/E;gBACE,KAAK,EAAE,eAAe;gBACtB,IAAI,EAAE,gDAAgD;gBACtD,QAAQ,EAAE,IAAI;aACf;YACD;gBACE,KAAK,EAAE,eAAe;gBACtB,IAAI,EAAE,gDAAgD;gBACtD,QAAQ,EAAE,IAAI;aACf;SACF;KACF;IACD,KAAK;QACH,iBAAiB,EAAE,CAAC;IACtB,CAAC;CACF,CAAC,CAAC"}
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@@ -29,5 +29,5 @@ export declare const getBioactivity: import("@cyanheads/mcp-ts-core").ToolDefini
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unit: z.ZodOptional<z.ZodString>;
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}, z.core.$strip>>;
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}, z.core.$strip>>;
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}, z.core.$strip
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}, z.core.$strip>, undefined>;
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//# sourceMappingURL=get-bioactivity.tool.d.ts.map
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@@ -1 +1 @@
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{"version":3,"file":"get-bioactivity.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-bioactivity.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,cAAc;;;;;;;;;;;;;;;;;;;;;;;;;
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{"version":3,"file":"get-bioactivity.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-bioactivity.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,cAAc;;;;;;;;;;;;;;;;;;;;;;;;;6BAuIzB,CAAC"}
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@@ -7,21 +7,22 @@ import { tool, z } from '@cyanheads/mcp-ts-core';
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import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
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export const getBioactivity = tool('pubchem_get_bioactivity', {
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title: 'Get Bioactivity',
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description: "Get a compound's bioactivity profile: which assays tested it, activity outcomes "
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'(Active/Inactive/Inconclusive), target information (gene symbols, protein names), ' +
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'and quantitative values (IC50, EC50, Ki, etc.). Filter by outcome to focus on active results.',
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description: "Get a compound's bioactivity profile: which assays tested it, activity outcomes (Active/Inactive/Inconclusive), target identifiers (NCBI Gene ID, UniProt/GenBank accession), and quantitative values (IC50, EC50, Ki, etc.). Filter by outcome to focus on active results.",
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annotations: {
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readOnlyHint: true,
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idempotentHint: true,
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openWorldHint: true,
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},
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input: z.object({
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cid: z
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cid: z
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.number()
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.int()
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.positive()
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.describe('PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.'),
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outcomeFilter: z
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.enum(['active', 'inactive', 'all'])
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.default('all')
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.describe('Filter by activity outcome. "active" shows only assays where the compound showed activity — '
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'most useful for understanding biological profile. Default: "all".'),
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.describe('Filter by activity outcome. "active" shows only assays where the compound showed activity — most useful for understanding biological profile. Default: "all".'),
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maxResults: z
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.number()
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.min(1)
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{"version":3,"file":"get-bioactivity.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-bioactivity.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,cAAc,GAAG,IAAI,CAAC,yBAAyB,EAAE;IAC5D,KAAK,EAAE,iBAAiB;IACxB,WAAW,EACT,
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{"version":3,"file":"get-bioactivity.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-bioactivity.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,cAAc,GAAG,IAAI,CAAC,yBAAyB,EAAE;IAC5D,KAAK,EAAE,iBAAiB;IACxB,WAAW,EACT,6QAA6Q;IAC/Q,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,GAAG,EAAE,CAAC;aACH,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,CAAC,8EAA8E,CAAC;QAC3F,aAAa,EAAE,CAAC;aACb,IAAI,CAAC,CAAC,QAAQ,EAAE,UAAU,EAAE,KAAK,CAAC,CAAC;aACnC,OAAO,CAAC,KAAK,CAAC;aACd,QAAQ,CACP,+JAA+J,CAChK;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CACP,qGAAqG,CACtG;KACJ,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;QAChD,WAAW,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wCAAwC,CAAC;QAC1E,WAAW,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,+BAA+B,CAAC;QACjE,aAAa,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,iCAAiC,CAAC;QACrE,OAAO,EAAE,CAAC;aACP,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,mBAAmB,CAAC;YAC7C,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,mBAAmB,CAAC;YACnD,OAAO,EAAE,CAAC;iBACP,MAAM,EAAE;iBACR,QAAQ,CAAC,gEAAgE,CAAC;YAC7E,eAAe,EAAE,CAAC;iBACf,MAAM,EAAE;iBACR,QAAQ,EAAE;iBACV,QAAQ,CAAC,6CAA6C,CAAC;YAC1D,YAAY,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;YACpE,cAAc,EAAE,CAAC;iBACd,KAAK,CACJ,CAAC;iBACE,MAAM,CAAC;gBACN,IAAI,EAAE,CAAC;qBACJ,MAAM,EAAE;qBACR,QAAQ,EAAE;qBACV,QAAQ,CACP,oEAAoE,CACrE;gBACH,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,iBAAiB,CAAC;gBAC7C,IAAI,EAAE,CAAC;qBACJ,MAAM,EAAE;qBACR,QAAQ,EAAE;qBACV,QAAQ,CAAC,+DAA+D,CAAC;aAC7E,CAAC;iBACD,QAAQ,CAAC,0CAA0C,CAAC,CACxD;iBACA,QAAQ,CAAC,qCAAqC,CAAC;SACnD,CAAC;aACD,QAAQ,CAAC,qBAAqB,CAAC,CACnC;aACA,QAAQ,CAAC,oCAAoC,CAAC;KAClD,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,OAAO,GAAG,MAAM,MAAM,CAAC,eAAe,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;QAExD,MAAM,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,OAAO,KAAK,QAAQ,CAAC,CAAC,MAAM,CAAC;QACzE,MAAM,aAAa,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,OAAO,KAAK,UAAU,CAAC,CAAC,MAAM,CAAC;QAE7E,oBAAoB;QACpB,IAAI,QAAQ,GAAG,OAAO,CAAC;QACvB,IAAI,KAAK,CAAC,aAAa,KAAK,QAAQ,EAAE,CAAC;YACrC,QAAQ,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,OAAO,KAAK,QAAQ,CAAC,CAAC;QAC3D,CAAC;aAAM,IAAI,KAAK,CAAC,aAAa,KAAK,UAAU,EAAE,CAAC;YAC9C,QAAQ,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,OAAO,KAAK,UAAU,CAAC,CAAC;QAC7D,CAAC;QAED,MAAM,OAAO,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC,EAAE,KAAK,CAAC,UAAU,CAAC,CAAC;QAEpD,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,qBAAqB,EAAE;YAClC,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,KAAK,EAAE,OAAO,CAAC,MAAM;YACrB,MAAM,EAAE,WAAW;YACnB,QAAQ,EAAE,OAAO,CAAC,MAAM;SACzB,CAAC,CAAC;QAEH,OAAO;YACL,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,WAAW,EAAE,OAAO,CAAC,MAAM;YAC3B,WAAW;YACX,aAAa;YACb,OAAO;SACR,CAAC;IACJ,CAAC;IAED,MAAM,CAAC,MAAM;QACX,MAAM,KAAK,GAAa;YACtB,wBAAwB,MAAM,CAAC,GAAG,EAAE;YACpC,iBAAiB,MAAM,CAAC,WAAW,cAAc,MAAM,CAAC,WAAW,gBAAgB,MAAM,CAAC,aAAa,EAAE;YACzG,EAAE;SACH,CAAC;QAEF,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAChC,KAAK,CAAC,IAAI,CAAC,4BAA4B,CAAC,CAAC;YACzC,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACpD,CAAC;QAED,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,OAAO,EAAE,CAAC;YAC/B,MAAM,MAAM,GAAG,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,CAAC,UAAU,CAAC,CAAC,YAAY,EAAE,CAAC,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,eAAe,CAAC;iBACxF,MAAM,CAAC,OAAO,CAAC;iBACf,IAAI,CAAC,KAAK,CAAC,CAAC;YACf,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC,GAAG,QAAQ,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC;YAC/D,IAAI,MAAM;gBAAE,KAAK,CAAC,IAAI,CAAC,aAAa,MAAM,EAAE,CAAC,CAAC;YAC9C,KAAK,MAAM,EAAE,IAAI,CAAC,CAAC,cAAc,EAAE,CAAC;gBAClC,MAAM,KAAK,GAAG,EAAE,CAAC,IAAI,IAAI,OAAO,CAAC;gBACjC,MAAM,IAAI,GAAG,EAAE,CAAC,IAAI,IAAI,EAAE,CAAC;gBAC3B,KAAK,CAAC,IAAI,CAAC,KAAK,KAAK,KAAK,EAAE,CAAC,KAAK,GAAG,IAAI,CAAC,CAAC,CAAC,IAAI,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;YACjE,CAAC;YACD,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACjB,CAAC;QAED,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACpD,CAAC;CACF,CAAC,CAAC"}
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}, z.core.$strip>, undefined>;
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//# sourceMappingURL=get-compound-details.tool.d.ts.map
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{"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AA2GjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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{"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AA2GjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6BAgX7B,CAAC"}
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@@ -17,9 +17,9 @@ const drugLikenessSchema = z.object({
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.object({
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hba: drugLikenessRuleSchema.describe('HBond acceptor count rule (≤10).'),
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hbd: drugLikenessRuleSchema.describe('HBond donor count rule (≤5).'),
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mw: drugLikenessRuleSchema.describe('Molecular weight rule (≤500).'),
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mw: drugLikenessRuleSchema.describe('Molecular weight rule (≤500 g/mol).'),
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violations: z.number().describe('Number of Lipinski violations (0-4).'),
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xLogP: drugLikenessRuleSchema.describe('XLogP rule (≤5).'),
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xLogP: drugLikenessRuleSchema.describe('XLogP rule (≤5; calculated logP).'),
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})
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.describe('Lipinski Rule of Five evaluation.'),
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pass: z
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@@ -29,7 +29,7 @@ const drugLikenessSchema = z.object({
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veber: z
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.object({
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rotatableBonds: drugLikenessRuleSchema.describe('Rotatable bond count rule (≤10).'),
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tpsa: drugLikenessRuleSchema.describe('
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tpsa: drugLikenessRuleSchema.describe('Topological polar surface area rule (≤140 Ų).'),
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violations: z.number().describe('Number of Veber violations (0-2).'),
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})
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.describe('Veber rules evaluation.'),
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@@ -95,11 +95,7 @@ function computeDrugLikeness(properties) {
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// ── Tool definition ────────────────────────────────────────────────────
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export const getCompoundDetails = tool('pubchem_get_compound_details', {
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title: 'Get Compound Details',
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description: 'Get detailed compound information by CID. Returns physicochemical properties '
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'(molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual ' +
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'description (pharmacology, mechanism, therapeutic use), all known synonyms, ' +
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'drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification ' +
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'(FDA classes, MeSH classes, ATC codes). Efficiently batches up to 100 CIDs.',
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description: 'Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), all known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Efficiently batches up to 100 CIDs.',
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annotations: {
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readOnlyHint: true,
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idempotentHint: true,
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@@ -110,42 +106,34 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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.array(z.number().int().positive())
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.min(1)
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.max(100)
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.describe('PubChem Compound IDs to fetch (1-100). Batched efficiently.'),
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.describe('PubChem Compound IDs to fetch (1-100). Batched efficiently. Resolve from names/SMILES with pubchem_search_compounds.'),
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properties: z
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.array(propertyEnum)
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.optional()
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.describe('Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, '
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'IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, ' +
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'HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity.'),
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.describe('Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity.'),
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includeDescription: z
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.boolean()
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.default(false)
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.describe('Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. '
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'Well-studied compounds have many overlapping summaries — capped via maxDescriptions. ' +
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'Slower when enabled — prefer small CID batches.'),
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.describe('Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions.'),
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maxDescriptions: z
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.number()
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.int()
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.min(1)
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.max(20)
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.default(3)
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.describe('Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate '
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'summaries from many depositors; we dedup and cap to keep responses focused. Default: 3.'),
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.describe('Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; we dedup and cap to keep responses focused. Default: 3.'),
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includeSynonyms: z
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.boolean()
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.default(false)
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.describe('Fetch all known names and synonyms (trade names, systematic names, registry numbers).'),
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.describe('Fetch all known names and synonyms (trade names, systematic names, registry numbers). One API call per CID — slower than the property batch for large CID lists.'),
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includeDrugLikeness: z
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.boolean()
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.default(false)
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.describe('Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and '
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142
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'Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties.'),
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+
.describe('Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties.'),
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includeClassification: z
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.boolean()
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.default(false)
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.describe('Include pharmacological classification: FDA Established Pharmacologic Classes, '
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'mechanisms of action, MeSH classes, and ATC codes. ' +
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'Slower when enabled — prefer small CID batches.'),
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+
.describe('Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification.'),
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137
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}),
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output: z.object({
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compounds: z
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@@ -157,7 +145,7 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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.describe('False when the CID does not exist in PubChem (properties, description, etc. are empty).'),
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properties: z
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.record(z.string(), z.unknown())
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.describe('
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.describe('Physicochemical properties keyed by name (echoes input.properties or the default core set; drug-likeness inputs are appended automatically when includeDrugLikeness is true).'),
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descriptions: z
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.array(z
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.object({
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@@ -169,13 +157,11 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
|
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169
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})
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.describe('Description entry with optional source attribution.'))
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.optional()
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.describe('Textual descriptions, deduplicated and capped at maxDescriptions. Each entry carries '
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'optional source attribution.'),
|
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.describe('Textual descriptions, deduplicated and capped at maxDescriptions. Each entry carries optional source attribution.'),
|
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161
|
descriptionsTotal: z
|
|
175
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|
.number()
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.optional()
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.describe('Total distinct descriptions available before truncation. Larger than descriptions.length '
|
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'when more sources exist — increase maxDescriptions to see them.'),
|
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|
+
.describe('Total distinct descriptions available before truncation. Larger than descriptions.length when more sources exist — increase maxDescriptions to see them.'),
|
|
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165
|
synonyms: z.array(z.string()).optional().describe('Known names and synonyms.'),
|
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|
drugLikeness: drugLikenessSchema
|
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|
.optional()
|
|
@@ -246,9 +232,7 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
|
|
|
246
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|
});
|
|
247
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|
const compounds = input.cids.map((cid) => {
|
|
248
234
|
const found = isFound(cid);
|
|
249
|
-
const
|
|
250
|
-
const properties = { ...rawProps };
|
|
251
|
-
delete properties.CID;
|
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235
|
+
const { CID: _CID, ...properties } = propsMap.get(cid) ?? { CID: cid };
|
|
252
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|
const compound = { cid, found, properties };
|
|
253
237
|
// Skip enrichment for CIDs not in PubChem — properties is already empty.
|
|
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238
|
if (!found)
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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@@ -15,5 +15,5 @@ export declare const getCompoundImage: import("@cyanheads/mcp-ts-core").ToolDefi
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15
15
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mimeType: z.ZodString;
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16
16
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width: z.ZodNumber;
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17
17
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height: z.ZodNumber;
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-
}, z.core.$strip
|
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+
}, z.core.$strip>, undefined>;
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//# sourceMappingURL=get-compound-image.tool.d.ts.map
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"get-compound-image.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-image.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,gBAAgB;;;;;;;;;;;;
|
|
1
|
+
{"version":3,"file":"get-compound-image.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-image.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,gBAAgB;;;;;;;;;;;;6BAoD3B,CAAC"}
|
|
@@ -13,7 +13,11 @@ export const getCompoundImage = tool('pubchem_get_compound_image', {
|
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13
13
|
openWorldHint: true,
|
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14
14
|
},
|
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15
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input: z.object({
|
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-
cid: z
|
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16
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+
cid: z
|
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17
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+
.number()
|
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+
.int()
|
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19
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+
.positive()
|
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+
.describe('PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.'),
|
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size: z
|
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18
22
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.enum(['small', 'large'])
|
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19
23
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.default('large')
|
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@@ -22,7 +26,7 @@ export const getCompoundImage = tool('pubchem_get_compound_image', {
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output: z.object({
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27
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cid: z.number().describe('PubChem Compound ID.'),
|
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imageBase64: z.string().describe('Base64-encoded PNG image data.'),
|
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-
mimeType: z.string().describe('
|
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+
mimeType: z.string().describe('MIME type — always "image/png".'),
|
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30
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width: z.number().describe('Image width in pixels.'),
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height: z.number().describe('Image height in pixels.'),
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}),
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"get-compound-image.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-image.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,gBAAgB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IACjE,KAAK,EAAE,oBAAoB;IAC3B,WAAW,EAAE,iEAAiE;IAC9E,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,GAAG,EAAE,CAAC,
|
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1
|
+
{"version":3,"file":"get-compound-image.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-image.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,gBAAgB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IACjE,KAAK,EAAE,oBAAoB;IAC3B,WAAW,EAAE,iEAAiE;IAC9E,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,GAAG,EAAE,CAAC;aACH,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,CAAC,8EAA8E,CAAC;QAC3F,IAAI,EAAE,CAAC;aACJ,IAAI,CAAC,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;aACxB,OAAO,CAAC,OAAO,CAAC;aAChB,QAAQ,CAAC,uEAAuE,CAAC;KACrF,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;QAChD,WAAW,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,gCAAgC,CAAC;QAClE,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,iCAAiC,CAAC;QAChE,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wBAAwB,CAAC;QACpD,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,yBAAyB,CAAC;KACvD,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,MAAM,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,GAAG,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC;QAC5D,MAAM,GAAG,GAAG,KAAK,CAAC,IAAI,KAAK,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC;QAE/C,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,eAAe,EAAE,EAAE,GAAG,EAAE,KAAK,CAAC,GAAG,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,EAAE,KAAK,EAAE,MAAM,CAAC,UAAU,EAAE,CAAC,CAAC;QAE9F,OAAO;YACL,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,WAAW,EAAE,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,QAAQ,CAAC,QAAQ,CAAC;YACnD,QAAQ,EAAE,WAAW;YACrB,KAAK,EAAE,GAAG;YACV,MAAM,EAAE,GAAG;SACZ,CAAC;IACJ,CAAC;IAED,MAAM,CAAC,MAAM;QACX,OAAO;YACL,EAAE,IAAI,EAAE,OAAO,EAAE,IAAI,EAAE,MAAM,CAAC,WAAW,EAAE,QAAQ,EAAE,MAAM,CAAC,QAAQ,EAAE;YACtE;gBACE,IAAI,EAAE,MAAM;gBACZ,IAAI,EAAE,wBAAwB,MAAM,CAAC,GAAG,KAAK,MAAM,CAAC,KAAK,IAAI,MAAM,CAAC,MAAM,GAAG;aAC9E;SACF,CAAC;IACJ,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -21,5 +21,5 @@ export declare const getCompoundSafety: import("@cyanheads/mcp-ts-core").ToolDef
|
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|
21
21
|
}, z.core.$strip>>;
|
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22
22
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}, z.core.$strip>>;
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23
|
source: z.ZodOptional<z.ZodString>;
|
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24
|
-
}, z.core.$strip
|
|
24
|
+
}, z.core.$strip>, undefined>;
|
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25
|
//# sourceMappingURL=get-compound-safety.tool.d.ts.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get-compound-safety.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-safety.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,iBAAiB;;;;;;;;;;;;;;;;;;
|
|
1
|
+
{"version":3,"file":"get-compound-safety.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-safety.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGjD,eAAO,MAAM,iBAAiB;;;;;;;;;;;;;;;;;;6BAyG5B,CAAC"}
|
|
@@ -6,16 +6,18 @@ import { tool, z } from '@cyanheads/mcp-ts-core';
|
|
|
6
6
|
import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
|
|
7
7
|
export const getCompoundSafety = tool('pubchem_get_compound_safety', {
|
|
8
8
|
title: 'Get Compound Safety',
|
|
9
|
-
description: 'Get GHS (Globally Harmonized System) hazard classification and safety data for a compound. '
|
|
10
|
-
'Returns signal word, pictograms, hazard statements (H-codes), and precautionary statements (P-codes). ' +
|
|
11
|
-
'Data sourced from PubChem depositors — source attribution included.',
|
|
9
|
+
description: 'Get GHS (Globally Harmonized System) hazard classification and safety data for a compound. Returns signal word, pictograms, hazard statements (H-codes), and precautionary statements (P-codes). Data sourced from PubChem depositors — source attribution included.',
|
|
12
10
|
annotations: {
|
|
13
11
|
readOnlyHint: true,
|
|
14
12
|
idempotentHint: true,
|
|
15
13
|
openWorldHint: true,
|
|
16
14
|
},
|
|
17
15
|
input: z.object({
|
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18
|
-
cid: z
|
|
16
|
+
cid: z
|
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17
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+
.number()
|
|
18
|
+
.int()
|
|
19
|
+
.positive()
|
|
20
|
+
.describe('PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.'),
|
|
19
21
|
}),
|
|
20
22
|
output: z.object({
|
|
21
23
|
cid: z.number().describe('PubChem Compound ID.'),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get-compound-safety.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-safety.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,6BAA6B,EAAE;IACnE,KAAK,EAAE,qBAAqB;IAC5B,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"get-compound-safety.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-safety.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,6BAA6B,EAAE;IACnE,KAAK,EAAE,qBAAqB;IAC5B,WAAW,EACT,sQAAsQ;IACxQ,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,GAAG,EAAE,CAAC;aACH,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,CAAC,8EAA8E,CAAC;KAC5F,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;QAChD,OAAO,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,QAAQ,CAAC,yDAAyD,CAAC;QACxF,GAAG,EAAE,CAAC;aACH,MAAM,CAAC;YACN,UAAU,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,yCAAyC,CAAC;YACrF,UAAU,EAAE,CAAC;iBACV,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC;iBACjB,QAAQ,CAAC,mDAAmD,CAAC;YAChE,gBAAgB,EAAE,CAAC;iBAChB,KAAK,CACJ,CAAC;iBACE,MAAM,CAAC;gBACN,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,uBAAuB,CAAC;gBAClD,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wBAAwB,CAAC;aACzD,CAAC;iBACD,QAAQ,CAAC,6BAA6B,CAAC,CAC3C;iBACA,QAAQ,CAAC,wBAAwB,CAAC;YACrC,uBAAuB,EAAE,CAAC;iBACvB,KAAK,CACJ,CAAC;iBACE,MAAM,CAAC;gBACN,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,uBAAuB,CAAC;gBAClD,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,+BAA+B,CAAC;aAChE,CAAC;iBACD,QAAQ,CAAC,oCAAoC,CAAC,CAClD;iBACA,QAAQ,CAAC,+BAA+B,CAAC;SAC7C,CAAC;aACD,QAAQ,EAAE;aACV,QAAQ,CAAC,0BAA0B,CAAC;QACvC,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,0BAA0B,CAAC;KACnE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,MAAM,CAAC,aAAa,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;QAEnD,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,qBAAqB,EAAE,EAAE,GAAG,EAAE,KAAK,CAAC,GAAG,EAAE,OAAO,EAAE,IAAI,KAAK,IAAI,EAAE,CAAC,CAAC;QAEhF,IAAI,CAAC,IAAI,EAAE,CAAC;YACV,OAAO,EAAE,GAAG,EAAE,KAAK,CAAC,GAAG,EAAE,OAAO,EAAE,KAAK,EAAE,CAAC;QAC5C,CAAC;QAED,OAAO;YACL,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,OAAO,EAAE,IAAI;YACb,GAAG,EAAE;gBACH,UAAU,EAAE,IAAI,CAAC,UAAU;gBAC3B,UAAU,EAAE,IAAI,CAAC,UAAU;gBAC3B,gBAAgB,EAAE,IAAI,CAAC,gBAAgB;gBACvC,uBAAuB,EAAE,IAAI,CAAC,uBAAuB;aACtD;YACD,MAAM,EAAE,IAAI,CAAC,MAAM;SACpB,CAAC;IACJ,CAAC;IAED,MAAM,CAAC,MAAM;QACX,IAAI,CAAC,MAAM,CAAC,OAAO,IAAI,CAAC,MAAM,CAAC,GAAG,EAAE,CAAC;YACnC,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,wCAAwC,MAAM,CAAC,GAAG,GAAG,EAAE,CAAC,CAAC;QACzF,CAAC;QAED,MAAM,KAAK,GAAa,CAAC,4BAA4B,MAAM,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,CAAC;QACvE,MAAM,CAAC,GAAG,MAAM,CAAC,GAAG,CAAC;QAErB,IAAI,CAAC,CAAC,UAAU;YAAE,KAAK,CAAC,IAAI,CAAC,oBAAoB,CAAC,CAAC,UAAU,EAAE,CAAC,CAAC;QACjE,IAAI,CAAC,CAAC,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,KAAK,CAAC,IAAI,CAAC,mBAAmB,CAAC,CAAC,UAAU,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QAEtF,IAAI,CAAC,CAAC,gBAAgB,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YAClC,KAAK,CAAC,IAAI,CAAC,EAAE,EAAE,wBAAwB,CAAC,CAAC;YACzC,KAAK,MAAM,CAAC,IAAI,CAAC,CAAC,gBAAgB,EAAE,CAAC;gBACnC,KAAK,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,IAAI,KAAK,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC;YAC5C,CAAC;QACH,CAAC;QAED,IAAI,CAAC,CAAC,uBAAuB,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YACzC,KAAK,CAAC,IAAI,CAAC,EAAE,EAAE,+BAA+B,CAAC,CAAC;YAChD,KAAK,MAAM,CAAC,IAAI,CAAC,CAAC,uBAAuB,EAAE,CAAC;gBAC1C,KAAK,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,IAAI,KAAK,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC;YAC5C,CAAC;QACH,CAAC;QAED,IAAI,MAAM,CAAC,MAAM,EAAE,CAAC;YAClB,KAAK,CAAC,IAAI,CAAC,EAAE,EAAE,YAAY,MAAM,CAAC,MAAM,GAAG,CAAC,CAAC;QAC/C,CAAC;QAED,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACpD,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -17,5 +17,5 @@ export declare const getCompoundXrefs: import("@cyanheads/mcp-ts-core").ToolDefi
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totalAvailable: z.ZodNumber;
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truncated: z.ZodBoolean;
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}, z.core.$strip>>;
|
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20
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-
}, z.core.$strip
|
|
20
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+
}, z.core.$strip>, undefined>;
|
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|
//# sourceMappingURL=get-compound-xrefs.tool.d.ts.map
|
|
@@ -1 +1 @@
|
|
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1
|
-
{"version":3,"file":"get-compound-xrefs.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-xrefs.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAMjD,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;
|
|
1
|
+
{"version":3,"file":"get-compound-xrefs.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-xrefs.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAMjD,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;6BAmH3B,CAAC"}
|
|
@@ -8,35 +8,37 @@ import { XREF_TYPES } from '../../../services/pubchem/types.js';
|
|
|
8
8
|
const xrefTypeEnum = z.enum(XREF_TYPES);
|
|
9
9
|
export const getCompoundXrefs = tool('pubchem_get_compound_xrefs', {
|
|
10
10
|
title: 'Get Compound Cross-References',
|
|
11
|
-
description: 'Get external database cross-references for a compound: PubMed citations, patent IDs, '
|
|
12
|
-
'gene/protein associations, registry numbers, and taxonomy IDs. Results are capped per ' +
|
|
13
|
-
'type with total counts reported.',
|
|
11
|
+
description: 'Get external database cross-references for a compound: PubMed citations, patent IDs, gene/protein associations, registry numbers, and taxonomy IDs. Results are capped per type with total counts reported.',
|
|
14
12
|
annotations: {
|
|
15
13
|
readOnlyHint: true,
|
|
16
14
|
idempotentHint: true,
|
|
17
15
|
openWorldHint: true,
|
|
18
16
|
},
|
|
19
17
|
input: z.object({
|
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20
|
-
cid: z
|
|
18
|
+
cid: z
|
|
19
|
+
.number()
|
|
20
|
+
.int()
|
|
21
|
+
.positive()
|
|
22
|
+
.describe('PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.'),
|
|
21
23
|
xrefTypes: z
|
|
22
24
|
.array(xrefTypeEnum)
|
|
23
25
|
.min(1)
|
|
24
|
-
.describe('Cross-reference types to retrieve.
|
|
25
|
-
'PubMedID, PatentID, GeneID, ProteinGI, TaxonomyID.'),
|
|
26
|
+
.describe('Cross-reference types to retrieve. String IDs: RegistryID (DSSTox/EPA registry numbers), RN (CAS numbers), PatentID. Numeric IDs: PubMedID, GeneID (NCBI Gene), ProteinGI (legacy NCBI Protein GI), TaxonomyID.'),
|
|
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maxPerType: z
|
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27
28
|
.number()
|
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28
29
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.min(1)
|
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.max(500)
|
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30
31
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.default(50)
|
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31
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-
.describe('Max IDs to return per xref type (1-500). A compound may have thousands of PubMed '
|
|
32
|
-
'references — this cap prevents bloat. Total count always reported. Default: 50.'),
|
|
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|
+
.describe('Max IDs to return per xref type (1-500). A compound may have thousands of PubMed references. Total count always reported. Default: 50.'),
|
|
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33
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}),
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output: z.object({
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cid: z.number().describe('PubChem Compound ID.'),
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xrefs: z
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.array(z
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.object({
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-
type: z
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39
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+
type: z
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40
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+
.string()
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41
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+
.describe('Cross-reference type: RegistryID, RN, PubMedID, PatentID, GeneID, ProteinGI, or TaxonomyID.'),
|
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ids: z
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.array(z
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.union([
|
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@@ -1 +1 @@
|
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1
|
-
{"version":3,"file":"get-compound-xrefs.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-xrefs.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,UAAU,EAAE,MAAM,6BAA6B,CAAC;AAEzD,MAAM,YAAY,GAAG,CAAC,CAAC,IAAI,CAAC,UAA8C,CAAC,CAAC;AAE5E,MAAM,CAAC,MAAM,gBAAgB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IACjE,KAAK,EAAE,+BAA+B;IACtC,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"get-compound-xrefs.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-xrefs.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,UAAU,EAAE,MAAM,6BAA6B,CAAC;AAEzD,MAAM,YAAY,GAAG,CAAC,CAAC,IAAI,CAAC,UAA8C,CAAC,CAAC;AAE5E,MAAM,CAAC,MAAM,gBAAgB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IACjE,KAAK,EAAE,+BAA+B;IACtC,WAAW,EACT,6MAA6M;IAC/M,WAAW,EAAE;QACX,YAAY,EAAE,IAAI;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa,EAAE,IAAI;KACpB;IACD,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,GAAG,EAAE,CAAC;aACH,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,CAAC,8EAA8E,CAAC;QAC3F,SAAS,EAAE,CAAC;aACT,KAAK,CAAC,YAAY,CAAC;aACnB,GAAG,CAAC,CAAC,CAAC;aACN,QAAQ,CACP,iNAAiN,CAClN;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CACP,wIAAwI,CACzI;KACJ,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;QAChD,KAAK,EAAE,CAAC;aACL,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,IAAI,EAAE,CAAC;iBACJ,MAAM,EAAE;iBACR,QAAQ,CACP,6FAA6F,CAC9F;YACH,GAAG,EAAE,CAAC;iBACH,KAAK,CACJ,CAAC;iBACE,KAAK,CAAC;gBACL,CAAC;qBACE,MAAM,EAAE;qBACR,QAAQ,CAAC,2DAA2D,CAAC;gBACxE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,uDAAuD,CAAC;aAC7E,CAAC;iBACD,QAAQ,CAAC,kEAAkE,CAAC,CAChF;iBACA,QAAQ,CAAC,6CAA6C,CAAC;YAC1D,cAAc,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wCAAwC,CAAC;YAC7E,SAAS,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,QAAQ,CAAC,iCAAiC,CAAC;SACnE,CAAC;aACD,QAAQ,CAAC,qCAAqC,CAAC,CACnD;aACA,QAAQ,CAAC,mCAAmC,CAAC;KACjD,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAElC,iDAAiD;QACjD,MAAM,KAAK,GAKN,EAAE,CAAC;QAER,KAAK,MAAM,QAAQ,IAAI,KAAK,CAAC,SAAS,EAAE,CAAC;YACvC,MAAM,MAAM,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,GAAG,EAAE,QAAQ,CAAC,CAAC;YAC1D,MAAM,cAAc,GAAG,MAAM,CAAC,MAAM,CAAC;YACrC,MAAM,GAAG,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,EAAE,KAAK,CAAC,UAAU,CAAC,CAAC;YAE9C,KAAK,CAAC,IAAI,CAAC;gBACT,IAAI,EAAE,QAAQ;gBACd,GAAG;gBACH,cAAc;gBACd,SAAS,EAAE,cAAc,GAAG,KAAK,CAAC,UAAU;aAC7C,CAAC,CAAC;QACL,CAAC;QAED,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,eAAe,EAAE;YAC5B,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,KAAK,EAAE,KAAK,CAAC,SAAS;YACtB,QAAQ,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,CAAC,EAAE,EAAE,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,CAAC,MAAM,EAAE,CAAC,CAAC;SAC1D,CAAC,CAAC;QAEH,OAAO,EAAE,GAAG,EAAE,KAAK,CAAC,GAAG,EAAE,KAAK,EAAE,CAAC;IACnC,CAAC;IAED,MAAM,CAAC,MAAM;QACX,MAAM,KAAK,GAAa,CAAC,4BAA4B,MAAM,CAAC,GAAG,EAAE,EAAE,EAAE,CAAC,CAAC;QAEvE,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,EAAE,CAAC;YAChC,MAAM,SAAS,GAAG,IAAI,CAAC,SAAS;gBAC9B,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,OAAO,IAAI,CAAC,cAAc,oBAAoB;gBAClE,CAAC,CAAC,GAAG,IAAI,CAAC,cAAc,QAAQ,CAAC;YACnC,KAAK,CAAC,IAAI,CAAC,KAAK,IAAI,CAAC,IAAI,OAAO,SAAS,GAAG,CAAC,CAAC;YAE9C,IAAI,IAAI,CAAC,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;gBACxB,MAAM,OAAO,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;gBACtC,MAAM,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,GAAG,EAAE,CAAC,CAAC,CAAC,WAAW,IAAI,CAAC,GAAG,CAAC,MAAM,GAAG,EAAE,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC;gBACjF,KAAK,CAAC,IAAI,CAAC,KAAK,OAAO,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,IAAI,EAAE,CAAC,CAAC;YAC/C,CAAC;iBAAM,CAAC;gBACN,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;YAC7B,CAAC;YACD,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACjB,CAAC;QAED,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACpD,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -1,6 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* @fileoverview Get descriptive summaries for PubChem entities: assays, genes,
|
|
3
|
-
* proteins, pathways, taxonomy, cell lines, or substances.
|
|
2
|
+
* @fileoverview Get descriptive summaries for PubChem entities: assays, genes, proteins, or taxonomy.
|
|
4
3
|
* @module mcp-server/tools/definitions/get-summary
|
|
5
4
|
*/
|
|
6
5
|
import { z } from '@cyanheads/mcp-ts-core';
|
|
@@ -36,5 +35,5 @@ export declare const getSummary: import("@cyanheads/mcp-ts-core").ToolDefinition
|
|
|
36
35
|
lineage: z.ZodOptional<z.ZodArray<z.ZodString>>;
|
|
37
36
|
}, z.core.$strip>>;
|
|
38
37
|
}, z.core.$strip>>;
|
|
39
|
-
}, z.core.$strip
|
|
38
|
+
}, z.core.$strip>, undefined>;
|
|
40
39
|
//# sourceMappingURL=get-summary.tool.d.ts.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get-summary.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-summary.tool.ts"],"names":[],"mappings":"AAAA
|
|
1
|
+
{"version":3,"file":"get-summary.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-summary.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAkCjD,eAAO,MAAM,UAAU;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6BAsGrB,CAAC"}
|
|
@@ -1,6 +1,5 @@
|
|
|
1
1
|
/**
|
|
2
|
-
* @fileoverview Get descriptive summaries for PubChem entities: assays, genes,
|
|
3
|
-
* proteins, pathways, taxonomy, cell lines, or substances.
|
|
2
|
+
* @fileoverview Get descriptive summaries for PubChem entities: assays, genes, proteins, or taxonomy.
|
|
4
3
|
* @module mcp-server/tools/definitions/get-summary
|
|
5
4
|
*/
|
|
6
5
|
import { tool, z } from '@cyanheads/mcp-ts-core';
|
|
@@ -32,8 +31,7 @@ const entitySummaryDataSchema = z.object({
|
|
|
32
31
|
});
|
|
33
32
|
export const getSummary = tool('pubchem_get_summary', {
|
|
34
33
|
title: 'Get Entity Summary',
|
|
35
|
-
description: 'Get descriptive summaries for PubChem entities by ID. Supports assays (AID), genes (Gene ID), '
|
|
36
|
-
'proteins (UniProt accession), and taxonomy (Tax ID). Up to 10 per call.',
|
|
34
|
+
description: 'Get descriptive summaries for PubChem entities by ID. Supports assays (AID), genes (Gene ID), proteins (UniProt accession), and taxonomy (Tax ID). Up to 10 per call.',
|
|
37
35
|
annotations: {
|
|
38
36
|
readOnlyHint: true,
|
|
39
37
|
idempotentHint: true,
|
|
@@ -50,11 +48,7 @@ export const getSummary = tool('pubchem_get_summary', {
|
|
|
50
48
|
.describe('Entity identifier — string or number depending on entityType.'))
|
|
51
49
|
.min(1)
|
|
52
50
|
.max(10)
|
|
53
|
-
.describe('Entity identifiers (1-10). Type depends on entityType:\n'
|
|
54
|
-
'- assay: AID (number), e.g. [1000]\n' +
|
|
55
|
-
'- gene: Gene ID (number), e.g. [1956]\n' +
|
|
56
|
-
'- protein: UniProt accession (string), e.g. ["P00533"]\n' +
|
|
57
|
-
'- taxonomy: Tax ID (number), e.g. [9606]'),
|
|
51
|
+
.describe('Entity identifiers (1-10). Type depends on entityType:\n- assay: AID (number), e.g. [1000]\n- gene: Gene ID (number), e.g. [1956]\n- protein: UniProt accession (string), e.g. ["P00533"]\n- taxonomy: Tax ID (number), e.g. [9606]'),
|
|
58
52
|
}),
|
|
59
53
|
output: z.object({
|
|
60
54
|
entityType: z.string().describe('Entity type queried.'),
|