@cyanheads/pubchem-mcp-server 0.4.1 → 0.4.3
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/Dockerfile +11 -7
- package/LICENSE +1 -1
- package/README.md +1 -1
- package/dist/mcp-server/resources/definitions/assay.resource.d.ts.map +1 -1
- package/dist/mcp-server/resources/definitions/assay.resource.js +1 -1
- package/dist/mcp-server/resources/definitions/assay.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/compound-bioactivity.resource.js +1 -1
- package/dist/mcp-server/resources/definitions/compound-bioactivity.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/compound-image.resource.js +1 -1
- package/dist/mcp-server/resources/definitions/compound-image.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/compound-safety.resource.d.ts.map +1 -1
- package/dist/mcp-server/resources/definitions/compound-safety.resource.js +13 -9
- package/dist/mcp-server/resources/definitions/compound-safety.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js +1 -1
- package/dist/mcp-server/resources/definitions/compound-xrefs.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/compound.resource.js +1 -1
- package/dist/mcp-server/resources/definitions/compound.resource.js.map +1 -1
- package/dist/mcp-server/resources/definitions/index.d.ts +3 -3
- package/dist/mcp-server/resources/definitions/index.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-bioactivity.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-3d-structure.tool.d.ts +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-3d-structure.tool.js +2 -2
- package/dist/mcp-server/tools/definitions/get-compound-3d-structure.tool.js.map +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 +24 -10
- 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-interactions.tool.d.ts +0 -1
- package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js +1 -6
- package/dist/mcp-server/tools/definitions/get-compound-interactions.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.d.ts +6 -0
- 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 +51 -22
- package/dist/mcp-server/tools/definitions/get-compound-safety.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-xrefs.tool.js +3 -3
- 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.map +1 -1
- package/dist/mcp-server/tools/definitions/get-summary.tool.js +39 -9
- package/dist/mcp-server/tools/definitions/get-summary.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/index.d.ts +200 -195
- package/dist/mcp-server/tools/definitions/index.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-assays.tool.d.ts +2 -2
- package/dist/mcp-server/tools/definitions/search-compounds.tool.d.ts +6 -6
- package/dist/mcp-server/tools/definitions/search-compounds.tool.js.map +1 -1
- package/dist/services/pubchem/pubchem-client.d.ts +8 -2
- package/dist/services/pubchem/pubchem-client.d.ts.map +1 -1
- package/dist/services/pubchem/pubchem-client.js +90 -23
- package/dist/services/pubchem/pubchem-client.js.map +1 -1
- package/dist/services/pubchem/types.d.ts +24 -6
- package/dist/services/pubchem/types.d.ts.map +1 -1
- package/dist/services/pubchem/types.js.map +1 -1
- package/manifest.json +1 -1
- package/package.json +11 -10
- package/server.json +3 -3
package/Dockerfile
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# This stage installs all dependencies (including dev), builds the TypeScript
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# source code into JavaScript, and prepares the production assets.
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# ==============================================================================
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FROM oven/bun:1.3 AS build
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FROM oven/bun:1.3.14 AS build
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WORKDIR /usr/src/app
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# Copy dependency manifests for optimized layer caching
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COPY package.json bun.lock ./
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# Install all dependencies (including dev dependencies for building)
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# Install all dependencies (including dev dependencies for building).
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# The BuildKit cache mount persists Bun's global package cache across builds.
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RUN --mount=type=cache,target=/root/.bun/install/cache \
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bun install --frozen-lockfile --ignore-scripts
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# Copy the rest of the source code
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COPY . .
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# application. It uses a slim base image and only includes production
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# dependencies and build artifacts.
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# ==============================================================================
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FROM oven/bun:1.3-slim AS production
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FROM oven/bun:1.3.14-slim AS production
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WORKDIR /usr/src/app
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# that are not needed in the final production image.
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# Remove platform-specific bun/rollup binaries pulled as optionalDependencies
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# by @modelcontextprotocol/ext-apps — only needed for its build toolchain, not runtime.
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RUN bun
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RUN --mount=type=cache,target=/root/.bun/install/cache \
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bun install --production --frozen-lockfile --ignore-scripts \
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&& rm -rf node_modules/@oven node_modules/@rollup
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# Conditionally install OpenTelemetry optional peer dependencies (Tier 3).
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# These are not bundled by default to keep the base image lean. Enable at build time
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# with: docker build --build-arg OTEL_ENABLED=true
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ARG OTEL_ENABLED=true
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RUN
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RUN --mount=type=cache,target=/root/.bun/install/cache \
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if [ "$OTEL_ENABLED" = "true" ]; then \
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bun add --omit=dev --ignore-scripts @hono/otel \
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@opentelemetry/instrumentation-http \
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@opentelemetry/exporter-metrics-otlp-http \
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@opentelemetry/exporter-trace-otlp-http \
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package/LICENSE
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END OF TERMS AND CONDITIONS
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-
Copyright 2025 Casey Hand
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Copyright 2025 Casey Hand @cyanheads
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Licensed under the Apache License, Version 2.0 (the "License");
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you may not use this file except in compliance with the License.
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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/pubchem-mcp-server) [](https://modelcontextprotocol.io/) [](https://www.npmjs.com/package/@cyanheads/pubchem-mcp-server) [](https://www.typescriptlang.org/) [](https://bun.sh/)
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</div>
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@@ -1 +1 @@
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-
{"version":3,"file":"assay.resource.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/assay.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAY,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIrD,eAAO,MAAM,aAAa;;
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{"version":3,"file":"assay.resource.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/assay.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAY,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIrD,eAAO,MAAM,aAAa;;wCAiBxB,CAAC"}
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@@ -7,7 +7,7 @@ import { notFound } from '@cyanheads/mcp-ts-core/errors';
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import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
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export const assayResource = resource('pubchem://assay/{aid}', {
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name: 'pubchem-assay',
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description: 'Summary for a PubChem BioAssay by AID
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description: 'Summary for a PubChem BioAssay by AID — name, description, source, protocol, and substance counts.',
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mimeType: 'application/json',
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params: z.object({
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aid: z.coerce.number().int().positive().describe('PubChem Assay ID.'),
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{"version":3,"file":"assay.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/assay.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,QAAQ,EAAE,MAAM,+BAA+B,CAAC;AACzD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,aAAa,GAAG,QAAQ,CAAC,uBAAuB,EAAE;IAC7D,IAAI,EAAE,eAAe;IACrB,WAAW,
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{"version":3,"file":"assay.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/assay.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,QAAQ,EAAE,MAAM,+BAA+B,CAAC;AACzD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,aAAa,GAAG,QAAQ,CAAC,uBAAuB,EAAE;IAC7D,IAAI,EAAE,eAAe;IACrB,WAAW,EACT,oGAAoG;IACtG,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,mBAAmB,CAAC;KACtE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,OAAO,GAAG,MAAM,MAAM,CAAC,gBAAgB,CAAC,OAAO,EAAE,MAAM,CAAC,GAAG,CAAC,CAAC;QACnE,IAAI,CAAC,OAAO,EAAE,CAAC;YACb,MAAM,QAAQ,CAAC,kCAAkC,MAAM,CAAC,GAAG,GAAG,EAAE,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,CAAC,CAAC;QACvF,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,OAAO,EAAE,CAAC;IACtC,CAAC;CACF,CAAC,CAAC"}
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const MAX_RESULTS = 25;
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export const compoundBioactivityResource = resource('pubchem://compound/{cid}/bioactivity', {
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name: 'pubchem-compound-bioactivity',
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description: 'Bioassay activity profile for a PubChem compound by CID
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description: 'Bioassay activity profile for a PubChem compound by CID. Returns up to 25 assays; use pubchem_get_bioactivity to filter by outcome or molecular target and to raise the cap.',
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params: z.object({
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{"version":3,"file":"compound-bioactivity.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-bioactivity.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,gGAAgG;AAChG,MAAM,WAAW,GAAG,EAAE,CAAC;AAEvB,MAAM,CAAC,MAAM,2BAA2B,GAAG,QAAQ,CAAC,sCAAsC,EAAE;IAC1F,IAAI,EAAE,8BAA8B;IACpC,WAAW,EACT,
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{"version":3,"file":"compound-bioactivity.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-bioactivity.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,gGAAgG;AAChG,MAAM,WAAW,GAAG,EAAE,CAAC;AAEvB,MAAM,CAAC,MAAM,2BAA2B,GAAG,QAAQ,CAAC,sCAAsC,EAAE;IAC1F,IAAI,EAAE,8BAA8B;IACpC,WAAW,EACT,8KAA8K;IAChL,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,MAAM,CAAC,eAAe,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QACtD,MAAM,WAAW,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,OAAO,KAAK,QAAQ,CAAC,CAAC,MAAM,CAAC;QACtE,OAAO;YACL,GAAG,EAAE,MAAM,CAAC,GAAG;YACf,WAAW,EAAE,IAAI,CAAC,MAAM;YACxB,WAAW;YACX,OAAO,EAAE,IAAI,CAAC,KAAK,CAAC,CAAC,EAAE,WAAW,CAAC;SACpC,CAAC;IACJ,CAAC;CACF,CAAC,CAAC"}
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export const compoundImageResource = resource('pubchem://compound/{cid}/image', {
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description: 'A 2D structure diagram (PNG) for a PubChem compound by CID
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description: 'A 2D structure diagram (PNG, 300x300) for a PubChem compound by CID. Use pubchem_get_compound_image to choose the image size.',
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params: z.object({
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{"version":3,"file":"compound-image.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-image.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT
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{"version":3,"file":"compound-image.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-image.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT,+HAA+H;IACjI,QAAQ,EAAE,WAAW;IACrB,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,gCAAgC,CAAC;KAC9D,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,MAAM,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,GAAG,EAAE,OAAO,CAAC,CAAC;QAC1D,OAAO,EAAE,MAAM,EAAE,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,QAAQ,CAAC,QAAQ,CAAC,EAAE,CAAC;IAC5D,CAAC;IAED,mFAAmF;IACnF,MAAM,CAAC,MAAM,EAAE,IAAI;QACjB,MAAM,EAAE,MAAM,EAAE,GAAG,MAA4B,CAAC;QAChD,OAAO,CAAC,EAAE,GAAG,EAAE,IAAI,CAAC,GAAG,CAAC,IAAI,EAAE,QAAQ,EAAE,IAAI,CAAC,QAAQ,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;IACzE,CAAC;CACF,CAAC,CAAC"}
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{"version":3,"file":"compound-safety.resource.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-safety.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAY,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGrD,eAAO,MAAM,sBAAsB;;
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{"version":3,"file":"compound-safety.resource.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-safety.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAY,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAGrD,eAAO,MAAM,sBAAsB;;wCA8BjC,CAAC"}
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export const compoundSafetyResource = resource('pubchem://compound/{cid}/safety', {
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description: 'GHS hazard classification for a PubChem compound by CID (
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description: 'GHS hazard classification for a PubChem compound by CID — signal word, pictograms, hazard (H) and precautionary (P) statements. Not every compound carries a deposited classification.',
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mimeType: 'application/json',
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params: z.object({
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cid: z.coerce.number().int().positive().describe('PubChem Compound ID.'),
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const lookup = await client.getSafetyData(params.cid);
|
|
17
|
+
// A resource returns raw JSON with no notice surface, so `status` is the only way a reader
|
|
18
|
+
// can tell a mistyped CID from a compound that genuinely carries no GHS classification.
|
|
19
|
+
if (lookup.status !== 'ok') {
|
|
20
|
+
return { cid: params.cid, hasData: false, status: lookup.status };
|
|
21
|
+
}
|
|
19
22
|
return {
|
|
20
23
|
cid: params.cid,
|
|
21
24
|
hasData: true,
|
|
25
|
+
status: lookup.status,
|
|
22
26
|
ghs: {
|
|
23
|
-
signalWord:
|
|
24
|
-
pictograms:
|
|
25
|
-
hazardStatements:
|
|
26
|
-
precautionaryStatements:
|
|
27
|
+
signalWord: lookup.ghs.signalWord,
|
|
28
|
+
pictograms: lookup.ghs.pictograms,
|
|
29
|
+
hazardStatements: lookup.ghs.hazardStatements,
|
|
30
|
+
precautionaryStatements: lookup.ghs.precautionaryStatements,
|
|
27
31
|
},
|
|
28
|
-
source:
|
|
32
|
+
source: lookup.ghs.source,
|
|
29
33
|
};
|
|
30
34
|
},
|
|
31
35
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"compound-safety.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-safety.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,sBAAsB,GAAG,QAAQ,CAAC,iCAAiC,EAAE;IAChF,IAAI,EAAE,yBAAyB;IAC/B,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"compound-safety.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-safety.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,MAAM,CAAC,MAAM,sBAAsB,GAAG,QAAQ,CAAC,iCAAiC,EAAE;IAChF,IAAI,EAAE,yBAAyB;IAC/B,WAAW,EACT,wLAAwL;IAC1L,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,MAAM,GAAG,MAAM,MAAM,CAAC,aAAa,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QACtD,2FAA2F;QAC3F,wFAAwF;QACxF,IAAI,MAAM,CAAC,MAAM,KAAK,IAAI,EAAE,CAAC;YAC3B,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,MAAM,CAAC,MAAM,EAAE,CAAC;QACpE,CAAC;QACD,OAAO;YACL,GAAG,EAAE,MAAM,CAAC,GAAG;YACf,OAAO,EAAE,IAAI;YACb,MAAM,EAAE,MAAM,CAAC,MAAM;YACrB,GAAG,EAAE;gBACH,UAAU,EAAE,MAAM,CAAC,GAAG,CAAC,UAAU;gBACjC,UAAU,EAAE,MAAM,CAAC,GAAG,CAAC,UAAU;gBACjC,gBAAgB,EAAE,MAAM,CAAC,GAAG,CAAC,gBAAgB;gBAC7C,uBAAuB,EAAE,MAAM,CAAC,GAAG,CAAC,uBAAuB;aAC5D;YACD,MAAM,EAAE,MAAM,CAAC,GAAG,CAAC,MAAM;SAC1B,CAAC;IACJ,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -9,7 +9,7 @@ const RESOURCE_XREF_TYPES = ['RN', 'RegistryID', 'PubMedID'];
|
|
|
9
9
|
const MAX_PER_TYPE = 25;
|
|
10
10
|
export const compoundXrefsResource = resource('pubchem://compound/{cid}/xrefs', {
|
|
11
11
|
name: 'pubchem-compound-xrefs',
|
|
12
|
-
description: 'External cross-references (CAS RN, registry IDs, PubMed) for a PubChem compound by CID
|
|
12
|
+
description: 'External cross-references (CAS RN, registry IDs, PubMed) for a PubChem compound by CID, up to 25 per type. Use pubchem_get_compound_xrefs for the full set of xref types and a higher per-type cap.',
|
|
13
13
|
mimeType: 'application/json',
|
|
14
14
|
params: z.object({
|
|
15
15
|
cid: z.coerce.number().int().positive().describe('PubChem Compound ID.'),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"compound-xrefs.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-xrefs.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,0FAA0F;AAC1F,MAAM,mBAAmB,GAAG,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,CAAU,CAAC;AACtE,MAAM,YAAY,GAAG,EAAE,CAAC;AAExB,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"compound-xrefs.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound-xrefs.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AAExE,0FAA0F;AAC1F,MAAM,mBAAmB,GAAG,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,CAAU,CAAC;AACtE,MAAM,YAAY,GAAG,EAAE,CAAC;AAExB,MAAM,CAAC,MAAM,qBAAqB,GAAG,QAAQ,CAAC,gCAAgC,EAAE;IAC9E,IAAI,EAAE,wBAAwB;IAC9B,WAAW,EACT,qMAAqM;IACvM,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,KAAK,GAA8E,EAAE,CAAC;QAC5F,KAAK,MAAM,IAAI,IAAI,mBAAmB,EAAE,CAAC;YACvC,MAAM,GAAG,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,GAAG,EAAE,IAAI,CAAC,CAAC;YACpD,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;gBACnB,KAAK,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,GAAG,EAAE,GAAG,CAAC,KAAK,CAAC,CAAC,EAAE,YAAY,CAAC,EAAE,cAAc,EAAE,GAAG,CAAC,MAAM,EAAE,CAAC,CAAC;YACpF,CAAC;QACH,CAAC;QACD,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,KAAK,EAAE,CAAC;IACpC,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -8,7 +8,7 @@ import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
|
|
|
8
8
|
import { DEFAULT_PROPERTIES } from '../../../services/pubchem/types.js';
|
|
9
9
|
export const compoundResource = resource('pubchem://compound/{cid}', {
|
|
10
10
|
name: 'pubchem-compound',
|
|
11
|
-
description: 'Core physicochemical properties for a PubChem compound by CID
|
|
11
|
+
description: 'Core physicochemical properties for a PubChem compound by CID. Use pubchem_get_compound_details to select properties or add descriptions, synonyms, drug-likeness, and classification.',
|
|
12
12
|
mimeType: 'application/json',
|
|
13
13
|
params: z.object({
|
|
14
14
|
cid: z.coerce.number().int().positive().describe('PubChem Compound ID.'),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"compound.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,QAAQ,EAAE,MAAM,+BAA+B,CAAC;AACzD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,kBAAkB,EAAE,MAAM,6BAA6B,CAAC;AAEjE,MAAM,CAAC,MAAM,gBAAgB,GAAG,QAAQ,CAAC,0BAA0B,EAAE;IACnE,IAAI,EAAE,kBAAkB;IACxB,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"compound.resource.js","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/compound.resource.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,QAAQ,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,QAAQ,EAAE,MAAM,+BAA+B,CAAC;AACzD,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,kBAAkB,EAAE,MAAM,6BAA6B,CAAC;AAEjE,MAAM,CAAC,MAAM,gBAAgB,GAAG,QAAQ,CAAC,0BAA0B,EAAE;IACnE,IAAI,EAAE,kBAAkB;IACxB,WAAW,EACT,wLAAwL;IAC1L,QAAQ,EAAE,kBAAkB;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,CAAC,MAAM,EAAE,CAAC,GAAG,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;KACzE,CAAC;IAEF,KAAK,CAAC,OAAO,CAAC,MAAM;QAClB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,MAAM,CAAC,aAAa,CAAC,CAAC,MAAM,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC;QAC/E,MAAM,GAAG,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACpB,6FAA6F;QAC7F,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,KAAK,KAAK,CAAC,EAAE,CAAC;YACvD,MAAM,QAAQ,CAAC,qCAAqC,MAAM,CAAC,GAAG,GAAG,EAAE,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,CAAC,CAAC;QAC1F,CAAC;QACD,MAAM,EAAE,GAAG,EAAE,IAAI,EAAE,GAAG,UAAU,EAAE,GAAG,GAAG,CAAC;QACzC,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,GAAG,EAAE,UAAU,EAAE,CAAC;IACzC,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -3,12 +3,12 @@
|
|
|
3
3
|
* @module mcp-server/resources/definitions
|
|
4
4
|
*/
|
|
5
5
|
export declare const allResourceDefinitions: (import("@cyanheads/mcp-ts-core").ResourceDefinition<import("zod").ZodObject<{
|
|
6
|
-
aid: import("zod").ZodCoercedNumber<unknown>;
|
|
7
|
-
}, import("zod/v4/core").$strip>, undefined, undefined> | import("@cyanheads/mcp-ts-core").ResourceDefinition<import("zod").ZodObject<{
|
|
8
6
|
cid: import("zod").ZodCoercedNumber<unknown>;
|
|
9
7
|
}, import("zod/v4/core").$strip>, undefined, undefined> | import("@cyanheads/mcp-ts-core").ResourceDefinition<import("zod").ZodObject<{
|
|
10
8
|
cid: import("zod").ZodCoercedNumber<unknown>;
|
|
11
9
|
}, import("zod/v4/core").$strip>, import("zod").ZodObject<{
|
|
12
10
|
base64: import("zod").ZodString;
|
|
13
|
-
}, import("zod/v4/core").$strip>, undefined>)
|
|
11
|
+
}, import("zod/v4/core").$strip>, undefined> | import("@cyanheads/mcp-ts-core").ResourceDefinition<import("zod").ZodObject<{
|
|
12
|
+
aid: import("zod").ZodCoercedNumber<unknown>;
|
|
13
|
+
}, import("zod/v4/core").$strip>, undefined, undefined>)[];
|
|
14
14
|
//# sourceMappingURL=index.d.ts.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AASH,eAAO,MAAM,sBAAsB
|
|
1
|
+
{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/resources/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AASH,eAAO,MAAM,sBAAsB;;;;;;;;0DAOlC,CAAC"}
|
|
@@ -8,8 +8,8 @@ export declare const getBioactivity: import("@cyanheads/mcp-ts-core").ToolDefini
|
|
|
8
8
|
cid: z.ZodNumber;
|
|
9
9
|
outcomeFilter: z.ZodDefault<z.ZodEnum<{
|
|
10
10
|
active: "active";
|
|
11
|
-
inactive: "inactive";
|
|
12
11
|
all: "all";
|
|
12
|
+
inactive: "inactive";
|
|
13
13
|
}>>;
|
|
14
14
|
targetGeneId: z.ZodOptional<z.ZodNumber>;
|
|
15
15
|
targetAccession: z.ZodOptional<z.ZodString>;
|
|
@@ -7,8 +7,8 @@ import { JsonRpcErrorCode } from '@cyanheads/mcp-ts-core/errors';
|
|
|
7
7
|
export declare const getCompound3dStructure: import("@cyanheads/mcp-ts-core").ToolDefinition<z.ZodObject<{
|
|
8
8
|
cid: z.ZodNumber;
|
|
9
9
|
format: z.ZodDefault<z.ZodEnum<{
|
|
10
|
-
sdf: "sdf";
|
|
11
10
|
json: "json";
|
|
11
|
+
sdf: "sdf";
|
|
12
12
|
}>>;
|
|
13
13
|
includeAlternateConformerIds: z.ZodDefault<z.ZodBoolean>;
|
|
14
14
|
maxAtoms: z.ZodOptional<z.ZodNumber>;
|
|
@@ -17,7 +17,7 @@ const DEFAULT_BOND_CAP = 200;
|
|
|
17
17
|
const DEFAULT_SDF_LINE_CAP = 500;
|
|
18
18
|
export const getCompound3dStructure = tool('pubchem_get_compound_3d_structure', {
|
|
19
19
|
title: 'Get Compound 3D Structure',
|
|
20
|
-
description: 'Get a compound\'s default 3D conformer — atomic coordinates and bonds — for one CID. format="json" (default) returns
|
|
20
|
+
description: 'Get a compound\'s default 3D conformer — atomic coordinates and bonds — for one CID. format="json" (default) returns atoms and bonds parsed into structured fields; format="sdf" returns the raw V2000 SDF text for passthrough to docking, rendering, or conformer tools. Optionally lists alternate conformer IDs. Not every compound has computed 3D coordinates (large molecules, mixtures, and some salts do not).',
|
|
21
21
|
annotations: {
|
|
22
22
|
readOnlyHint: true,
|
|
23
23
|
idempotentHint: true,
|
|
@@ -36,7 +36,7 @@ export const getCompound3dStructure = tool('pubchem_get_compound_3d_structure',
|
|
|
36
36
|
includeAlternateConformerIds: z
|
|
37
37
|
.boolean()
|
|
38
38
|
.default(false)
|
|
39
|
-
.describe('List the IDs of additional computed conformers beyond the default.
|
|
39
|
+
.describe('List the IDs of additional computed conformers beyond the default. Slower than the default response. Default: false.'),
|
|
40
40
|
maxAtoms: z
|
|
41
41
|
.number()
|
|
42
42
|
.int()
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get-compound-3d-structure.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-3d-structure.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,aAAa,EAAE,MAAM,kCAAkC,CAAC;AACjE,OAAO,EAAE,UAAU,EAAE,MAAM,qBAAqB,CAAC;AAEjD;;;;GAIG;AACH,MAAM,gBAAgB,GAAG,GAAG,CAAC;AAC7B,MAAM,gBAAgB,GAAG,GAAG,CAAC;AAC7B,MAAM,oBAAoB,GAAG,GAAG,CAAC;AAEjC,MAAM,CAAC,MAAM,sBAAsB,GAAG,IAAI,CAAC,mCAAmC,EAAE;IAC9E,KAAK,EAAE,2BAA2B;IAClC,WAAW,EACT,
|
|
1
|
+
{"version":3,"file":"get-compound-3d-structure.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-3d-structure.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,gBAAgB,EAAE,MAAM,sCAAsC,CAAC;AACxE,OAAO,EAAE,aAAa,EAAE,MAAM,kCAAkC,CAAC;AACjE,OAAO,EAAE,UAAU,EAAE,MAAM,qBAAqB,CAAC;AAEjD;;;;GAIG;AACH,MAAM,gBAAgB,GAAG,GAAG,CAAC;AAC7B,MAAM,gBAAgB,GAAG,GAAG,CAAC;AAC7B,MAAM,oBAAoB,GAAG,GAAG,CAAC;AAEjC,MAAM,CAAC,MAAM,sBAAsB,GAAG,IAAI,CAAC,mCAAmC,EAAE;IAC9E,KAAK,EAAE,2BAA2B;IAClC,WAAW,EACT,yZAAyZ;IAC3Z,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,MAAM,EAAE,CAAC;aACN,IAAI,CAAC,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC;aACrB,OAAO,CAAC,MAAM,CAAC;aACf,QAAQ,CACP,sIAAsI,CACvI;QACH,4BAA4B,EAAE,CAAC;aAC5B,OAAO,EAAE;aACT,OAAO,CAAC,KAAK,CAAC;aACd,QAAQ,CACP,sHAAsH,CACvH;QACH,QAAQ,EAAE,CAAC;aACR,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,EAAE;aACV,QAAQ,CACP,oMAAoM,CACrM;QACH,QAAQ,EAAE,CAAC;aACR,MAAM,EAAE;aACR,GAAG,EAAE;aACL,QAAQ,EAAE;aACV,QAAQ,EAAE;aACV,QAAQ,CACP,oMAAoM,CACrM;QACH,aAAa,EAAE,CAAC;aACb,OAAO,EAAE;aACT,OAAO,CAAC,KAAK,CAAC;aACd,QAAQ,CACP,uMAAuM,CACxM;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;aACX,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,mFAAmF,CACpF;QACH,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,mCAAmC,CAAC;QACnE,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,mCAAmC,CAAC;QACnE,KAAK,EAAE,CAAC;aACL,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,OAAO,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sCAAsC,CAAC;YACpE,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,2BAA2B,CAAC;YACnD,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,2BAA2B,CAAC;YACnD,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,2BAA2B,CAAC;SACpD,CAAC;aACD,QAAQ,CAAC,qCAAqC,CAAC,CACnD;aACA,QAAQ,EAAE;aACV,QAAQ,CAAC,6CAA6C,CAAC;QAC1D,KAAK,EAAE,CAAC;aACL,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,EAAE,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,6BAA6B,CAAC;YACtD,EAAE,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,8BAA8B,CAAC;YACvD,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wDAAwD,CAAC;SACrF,CAAC;aACD,QAAQ,CAAC,yBAAyB,CAAC,CACvC;aACA,QAAQ,EAAE;aACV,QAAQ,CAAC,6CAA6C,CAAC;QAC1D,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kDAAkD,CAAC;QACvF,qBAAqB,EAAE,CAAC;aACrB,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC;aACjB,QAAQ,EAAE;aACV,QAAQ,CACP,0GAA0G,CAC3G;KACJ,CAAC;IACF,8EAA8E;IAC9E,gFAAgF;IAChF,2EAA2E;IAC3E,+EAA+E;IAC/E,6BAA6B;IAC7B,UAAU,EAAE;QACV,SAAS,EAAE,CAAC;aACT,OAAO,EAAE;aACT,QAAQ,EAAE;aACV,QAAQ,CACP,+HAA+H,CAChI;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,mFAAmF,CACpF;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,mFAAmF,CACpF;QACH,OAAO,EAAE,CAAC;aACP,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,8FAA8F,CAC/F;QACH,OAAO,EAAE,CAAC;aACP,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,8FAA8F,CAC/F;QACH,aAAa,EAAE,CAAC;aACb,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,+GAA+G,CAChH;QACH,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,gEAAgE,CAAC;KAC9E;IACD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,iBAAiB;YACzB,IAAI,EAAE,gBAAgB,CAAC,QAAQ;YAC/B,IAAI,EAAE,4DAA4D;YAClE,QAAQ,EACN,uGAAuG;SAC1G;KACF;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,MAAM,GAAG,gBAAgB,EAAE,CAAC;QAElC,mFAAmF;QACnF,MAAM,GAAG,GAAG,MAAM,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;QAC7C,MAAM,MAAM,GAAG,aAAa,CAAC,GAAG,CAAC,CAAC;QAElC,MAAM,GAAG,GASL,EAAE,GAAG,EAAE,KAAK,CAAC,GAAG,EAAE,SAAS,EAAE,MAAM,CAAC,SAAS,EAAE,SAAS,EAAE,MAAM,CAAC,SAAS,EAAE,CAAC;QAEjF,MAAM,OAAO,GAAG,KAAK,CAAC,QAAQ,IAAI,gBAAgB,CAAC;QACnD,MAAM,OAAO,GAAG,KAAK,CAAC,QAAQ,IAAI,gBAAgB,CAAC;QAEnD,IAAI,YAAY,GAAG,KAAK,CAAC;QACzB,IAAI,aAAa,GAAG,CAAC,CAAC;QAEtB,IAAI,KAAK,CAAC,MAAM,KAAK,MAAM,EAAE,CAAC;YAC5B,GAAG,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;YAC3C,GAAG,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;QAC7C,CAAC;aAAM,CAAC;YACN,MAAM,QAAQ,GAAG,GAAG,CAAC,KAAK,CAAC,UAAU,CAAC,CAAC;YACvC,IAAI,KAAK,CAAC,aAAa,IAAI,QAAQ,CAAC,MAAM,IAAI,oBAAoB,EAAE,CAAC;gBACnE,GAAG,CAAC,GAAG,GAAG,GAAG,CAAC;YAChB,CAAC;iBAAM,CAAC;gBACN,GAAG,CAAC,GAAG,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC,EAAE,oBAAoB,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;gBAC7D,YAAY,GAAG,IAAI,CAAC;gBACpB,aAAa,GAAG,oBAAoB,CAAC;YACvC,CAAC;QACH,CAAC;QAED,IAAI,KAAK,CAAC,4BAA4B,EAAE,CAAC;YACvC,MAAM,GAAG,GAAG,MAAM,MAAM,CAAC,eAAe,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;YACpD,IAAI,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;gBACX,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC;gBACzB,MAAM,UAAU,GAAG,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAChC,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;oBAAE,GAAG,CAAC,qBAAqB,GAAG,UAAU,CAAC;YACpE,CAAC;QACH,CAAC;QAED,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,sBAAsB,EAAE;YACnC,GAAG,EAAE,KAAK,CAAC,GAAG;YACd,MAAM,EAAE,KAAK,CAAC,MAAM;YACpB,KAAK,EAAE,MAAM,CAAC,SAAS;YACvB,KAAK,EAAE,MAAM,CAAC,SAAS;SACxB,CAAC,CAAC;QAEH,wEAAwE;QACxE,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@@ -1 +1 @@
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1
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-
{"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AA4GjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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1
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+
{"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AA4GjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;wCAuZ7B,CAAC"}
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@@ -96,7 +96,7 @@ 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 (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).
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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). Accepts up to 100 CIDs per call.',
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annotations: {
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readOnlyHint: true,
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idempotentHint: true,
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@@ -107,7 +107,7 @@ 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).
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.describe('PubChem Compound IDs to fetch (1-100). 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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@@ -122,11 +122,11 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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.min(1)
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.max(20)
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.default(3)
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.describe('Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors;
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+
.describe('Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; duplicates are collapsed before this cap applies. Default: 3.'),
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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). Slower for large CID lists.'),
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maxSynonyms: z
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.number()
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.int()
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@@ -137,7 +137,7 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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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 Veber rules (TPSA, rotatable bonds).
|
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140
|
+
.describe('Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). Computed from the returned properties, so it adds no latency.'),
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141
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includeClassification: z
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.boolean()
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143
143
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.default(false)
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@@ -371,11 +371,17 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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lines.push(` FDA: ${cls.fdaClasses.join(', ')}`);
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if (cls.fdaMechanisms.length > 0)
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lines.push(` MoA: ${cls.fdaMechanisms.join(', ')}`);
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374
|
+
/**
|
|
375
|
+
* MeSH classes render in full — structuredContent carries the whole list uncapped.
|
|
376
|
+
* Each value is a multi-sentence scope note that routinely contains both "; " and
|
|
377
|
+
* ", ", so no inline separator can mark an entry boundary unambiguously. One entry
|
|
378
|
+
* per line instead: inlineData collapses embedded newlines, so a value cannot forge
|
|
379
|
+
* a bullet of its own and the line break is an unforgeable entry boundary.
|
|
380
|
+
*/
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|
374
381
|
if (cls.meshClasses.length > 0) {
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375
|
-
|
|
376
|
-
|
|
377
|
-
|
|
378
|
-
lines.push(` MeSH: ${meshDisplay}`);
|
|
382
|
+
lines.push(' MeSH:');
|
|
383
|
+
for (const meshClass of cls.meshClasses)
|
|
384
|
+
lines.push(` - ${inlineData(meshClass)}`);
|
|
379
385
|
}
|
|
380
386
|
if (cls.atcCodes.length > 0) {
|
|
381
387
|
const atcDisplay = cls.atcCodes
|
|
@@ -412,7 +418,15 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
|
|
|
412
418
|
const total = c.synonymsTotal ?? c.synonyms.length;
|
|
413
419
|
const more = total - c.synonyms.length;
|
|
414
420
|
const suffix = more > 0 ? ` (+${more} more)` : '';
|
|
415
|
-
|
|
421
|
+
/**
|
|
422
|
+
* Pipe-separated: CAS-style inverted names ("Benzoic acid, 2-(acetyloxy)-") carry
|
|
423
|
+
* their own ", ", which would split one synonym into two. " | " is this formatter's
|
|
424
|
+
* existing inline multi-value separator. A bare "|" does turn up in depositor
|
|
425
|
+
* synonyms as mangled Greek letters ("17|A-Oestradiol"), so the delimiter is the
|
|
426
|
+
* space-padded form; that exact sequence was absent from every synonym sampled,
|
|
427
|
+
* but unlike the MeSH line break it is a rare-collision separator, not a proof.
|
|
428
|
+
*/
|
|
429
|
+
const syns = c.synonyms.map(inlineData).join(' | ');
|
|
416
430
|
blocks.push(`\n**Synonyms** (${total} total): ${syns}${suffix}`);
|
|
417
431
|
}
|
|
418
432
|
blocks.push('');
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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@@ -7,8 +7,8 @@ import { JsonRpcErrorCode } from '@cyanheads/mcp-ts-core/errors';
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7
7
|
export declare const getCompoundImage: import("@cyanheads/mcp-ts-core").ToolDefinition<z.ZodObject<{
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8
8
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cid: z.ZodNumber;
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9
9
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size: z.ZodDefault<z.ZodEnum<{
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10
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-
small: "small";
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11
10
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large: "large";
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11
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+
small: "small";
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12
12
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}>>;
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13
13
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}, z.core.$strip>, z.ZodObject<{
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14
14
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cid: z.ZodNumber;
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@@ -21,7 +21,6 @@ export declare const getCompoundInteractions: import("@cyanheads/mcp-ts-core").T
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21
21
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}>;
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22
22
|
partner: z.ZodOptional<z.ZodString>;
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23
23
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source: z.ZodString;
|
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24
|
-
severity: z.ZodOptional<z.ZodString>;
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25
24
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text: z.ZodString;
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26
25
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}, z.core.$strip>>;
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27
26
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}, z.core.$strip>, undefined, {
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"get-compound-interactions.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-interactions.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIjD,eAAO,MAAM,uBAAuB
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1
|
+
{"version":3,"file":"get-compound-interactions.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-interactions.tool.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAIjD,eAAO,MAAM,uBAAuB;;;;;;;;;;;;;;;;;;;;;;;;;EA+HlC,CAAC"}
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@@ -43,10 +43,6 @@ export const getCompoundInteractions = tool('pubchem_get_compound_interactions',
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43
43
|
.optional()
|
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44
44
|
.describe('Interacting compound, food, or target name as the source reports it.'),
|
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45
45
|
source: z.string().describe('Originating source (e.g. "DrugBank", "BindingDB").'),
|
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46
|
-
severity: z
|
|
47
|
-
.string()
|
|
48
|
-
.optional()
|
|
49
|
-
.describe('Raw severity as the source reports it — not normalized across sources, and frequently unset (most sources embed severity in the statement text).'),
|
|
50
46
|
text: z.string().describe('The interaction statement.'),
|
|
51
47
|
})
|
|
52
48
|
.describe('A single interaction entry.'))
|
|
@@ -102,8 +98,7 @@ export const getCompoundInteractions = tool('pubchem_get_compound_interactions',
|
|
|
102
98
|
}
|
|
103
99
|
for (const e of result.entries) {
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|
104
100
|
const partner = e.partner ? ` **${inlineData(e.partner)}**` : '';
|
|
105
|
-
|
|
106
|
-
lines.push(`- (${e.kind})${partner}${severity} _(source: ${inlineData(e.source)})_`);
|
|
101
|
+
lines.push(`- (${e.kind})${partner} _(source: ${inlineData(e.source)})_`);
|
|
107
102
|
// The interaction statement is upstream free text — render it as an
|
|
108
103
|
// indented blockquote so the data/instruction boundary is explicit.
|
|
109
104
|
for (const q of quoteData(e.text).split('\n'))
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get-compound-interactions.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-interactions.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,SAAS,EAAE,MAAM,qBAAqB,CAAC;AAE5D,MAAM,CAAC,MAAM,uBAAuB,GAAG,IAAI,CAAC,mCAAmC,EAAE;IAC/E,KAAK,EAAE,2BAA2B;IAClC,WAAW,EACT,oTAAoT;IACtT,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,KAAK,EAAE,CAAC;aACL,KAAK,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,WAAW,EAAE,WAAW,EAAE,QAAQ,CAAC,CAAC,CAAC;aACnD,GAAG,CAAC,CAAC,CAAC;aACN,OAAO,CAAC,CAAC,WAAW,CAAC,CAAC;aACtB,QAAQ,CACP,6LAA6L,CAC9L;QACH,UAAU,EAAE,CAAC;aACV,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,EAAE,CAAC;aACP,OAAO,CAAC,EAAE,CAAC;aACX,QAAQ,CACP,gGAAgG,CACjG;KACJ,CAAC;IACF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,sBAAsB,CAAC;QAChD,OAAO,EAAE,CAAC;aACP,KAAK,CACJ,CAAC;aACE,MAAM,CAAC;YACN,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,WAAW,EAAE,WAAW,EAAE,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,uBAAuB,CAAC;YACpF,OAAO,EAAE,CAAC;iBACP,MAAM,EAAE;iBACR,QAAQ,EAAE;iBACV,QAAQ,CAAC,sEAAsE,CAAC;YACnF,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,oDAAoD,CAAC;YACjF,
|
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1
|
+
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