@cyanheads/pubchem-mcp-server 0.1.12 → 0.1.14

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 CHANGED
@@ -6,7 +6,7 @@
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  <div align="center">
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- [![Version](https://img.shields.io/badge/Version-0.1.12-blue.svg?style=flat-square)](./CHANGELOG.md) [![Framework](https://img.shields.io/badge/Built%20on-@cyanheads/mcp--ts--core-259?style=flat-square)](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) [![MCP SDK](https://img.shields.io/badge/MCP%20SDK-^1.27.1-green.svg?style=flat-square)](https://modelcontextprotocol.io/) [![License](https://img.shields.io/badge/License-Apache%202.0-orange.svg?style=flat-square)](./LICENSE) [![TypeScript](https://img.shields.io/badge/TypeScript-^6.0.3-3178C6.svg?style=flat-square)](https://www.typescriptlang.org/) [![Bun](https://img.shields.io/badge/Bun-^1.2.0-f472b6.svg?style=flat-square)](https://bun.sh/)
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+ [![Version](https://img.shields.io/badge/Version-0.1.14-blue.svg?style=flat-square)](./CHANGELOG.md) [![Framework](https://img.shields.io/badge/Built%20on-@cyanheads/mcp--ts--core-259?style=flat-square)](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) [![MCP SDK](https://img.shields.io/badge/MCP%20SDK-^1.27.1-green.svg?style=flat-square)](https://modelcontextprotocol.io/) [![License](https://img.shields.io/badge/License-Apache%202.0-orange.svg?style=flat-square)](./LICENSE) [![TypeScript](https://img.shields.io/badge/TypeScript-^6.0.3-3178C6.svg?style=flat-square)](https://www.typescriptlang.org/) [![Bun](https://img.shields.io/badge/Bun-^1.2.0-f472b6.svg?style=flat-square)](https://bun.sh/)
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  </div>
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@@ -10,14 +10,20 @@ export declare const getCompoundDetails: import("@cyanheads/mcp-ts-core").ToolDe
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  [x: string]: string;
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  }>>>;
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  includeDescription: z.ZodDefault<z.ZodBoolean>;
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+ maxDescriptions: z.ZodDefault<z.ZodNumber>;
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  includeSynonyms: z.ZodDefault<z.ZodBoolean>;
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  includeDrugLikeness: z.ZodDefault<z.ZodBoolean>;
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  includeClassification: z.ZodDefault<z.ZodBoolean>;
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  }, z.core.$strip>, z.ZodObject<{
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  compounds: z.ZodArray<z.ZodObject<{
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  cid: z.ZodNumber;
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+ found: z.ZodBoolean;
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  properties: z.ZodRecord<z.ZodString, z.ZodUnknown>;
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- description: z.ZodOptional<z.ZodString>;
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+ descriptions: z.ZodOptional<z.ZodArray<z.ZodObject<{
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+ source: z.ZodOptional<z.ZodString>;
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+ text: z.ZodString;
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+ }, z.core.$strip>>>;
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+ descriptionsTotal: z.ZodOptional<z.ZodNumber>;
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  synonyms: z.ZodOptional<z.ZodArray<z.ZodString>>;
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  drugLikeness: z.ZodOptional<z.ZodObject<{
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  lipinski: z.ZodObject<{
@@ -1 +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;AAyGjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;kBA8S7B,CAAC"}
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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;AAyGjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;kBAmX7B,CAAC"}
@@ -118,8 +118,17 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  includeDescription: z
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  .boolean()
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  .default(false)
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- .describe('Include textual description (pharmacology, mechanism, therapeutic use). ' +
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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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+ 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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  includeSynonyms: z
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  .boolean()
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  .default(false)
@@ -140,13 +149,28 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  compounds: z
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  .array(z.object({
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  cid: z.number().describe('PubChem Compound ID.'),
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+ found: z
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+ .boolean()
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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('Requested physicochemical properties.'),
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- description: z
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- .string()
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+ descriptions: z
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+ .array(z.object({
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+ source: z
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+ .string()
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+ .optional()
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+ .describe('Depositor source (e.g. "DrugBank", "Wikipedia", "ChEBI").'),
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+ text: z.string().describe('Description text.'),
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+ }))
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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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+ descriptionsTotal: z
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+ .number()
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  .optional()
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- .describe('Textual description of the compound when available.'),
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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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  synonyms: z.array(z.string()).optional().describe('Known names and synonyms.'),
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  drugLikeness: drugLikenessSchema
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  .optional()
@@ -171,25 +195,34 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  // Batch property fetch
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  const propertyRows = await client.getProperties(input.cids, props);
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  const propsMap = new Map(propertyRows.map((r) => [r.CID, r]));
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- // PUG View calls (per-CID, capped at 10)
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- const viewCids = input.cids.slice(0, 10);
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+ // PubChem returns HTTP 200 with `{CID: x}` and no other fields for nonexistent CIDs.
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+ // Treat a row with only the CID key as not-found.
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+ const isFound = (cid) => {
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+ const row = propsMap.get(cid);
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+ if (!row)
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+ return false;
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+ return Object.keys(row).some((k) => k !== 'CID');
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+ };
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+ // PUG View calls (per-CID, capped at 10) — skip CIDs that aren't in PubChem
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+ const foundCids = input.cids.filter(isFound);
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+ const viewCids = foundCids.slice(0, 10);
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  if ((input.includeDescription || input.includeClassification) &&
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- viewCids.length < input.cids.length) {
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+ viewCids.length < foundCids.length) {
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  ctx.log.info('PUG View fetch capped at 10 CIDs', {
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- requested: input.cids.length,
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+ requested: foundCids.length,
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  fetching: viewCids.length,
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  });
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  }
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- // Optional: descriptions
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+ // Optional: descriptions — deduped by client, capped here.
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  let descMap;
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  if (input.includeDescription) {
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  const entries = await Promise.all(viewCids.map(async (cid) => [cid, await client.getDescription(cid)]));
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- descMap = new Map(entries.filter((e) => e[1] !== null));
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+ descMap = new Map(entries.filter((e) => e[1].length > 0));
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  }
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- // Optional: synonyms (per-CID)
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+ // Optional: synonyms (per-CID) — skip CIDs that aren't in PubChem
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  let synMap;
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  if (input.includeSynonyms) {
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- const entries = await Promise.all(input.cids.map(async (cid) => [cid, await client.getSynonyms(cid)]));
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+ const entries = await Promise.all(foundCids.map(async (cid) => [cid, await client.getSynonyms(cid)]));
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  synMap = new Map(entries.filter((e) => e[1].length > 0));
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  }
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  // Optional: classification
@@ -206,13 +239,19 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  withClassification: input.includeClassification,
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  });
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  const compounds = input.cids.map((cid) => {
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+ const found = isFound(cid);
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  const rawProps = propsMap.get(cid) ?? {};
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  const properties = { ...rawProps };
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  delete properties.CID;
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- const compound = { cid, properties };
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- const desc = descMap?.get(cid);
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- if (desc)
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- compound.description = desc;
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+ const compound = { cid, found, properties };
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+ // Skip enrichment for CIDs not in PubChem — properties is already empty.
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+ if (!found)
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+ return compound;
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+ const allDescs = descMap?.get(cid);
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+ if (allDescs && allDescs.length > 0) {
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+ compound.descriptions = allDescs.slice(0, input.maxDescriptions);
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+ compound.descriptionsTotal = allDescs.length;
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+ }
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  const syns = synMap?.get(cid);
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  if (syns)
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  compound.synonyms = syns;
@@ -228,6 +267,10 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  format(result) {
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  const blocks = [];
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  for (const c of result.compounds) {
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+ if (!c.found) {
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+ blocks.push(`## CID ${c.cid} — not found in PubChem`, '');
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+ continue;
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+ }
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  const p = c.properties;
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  const name = p.IUPACName ?? p.Title ?? '';
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  const header = name ? `## CID ${c.cid} — ${name}` : `## CID ${c.cid}`;
@@ -336,9 +379,19 @@ export const getCompoundDetails = tool('pubchem_get_compound_details', {
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  }
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  blocks.push(lines.join('\n'));
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  }
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- // Description
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- if (c.description) {
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- blocks.push(`\n> ${c.description.replace(/\n/g, '\n> ')}`);
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+ // Descriptions (with source attribution; truncated to maxDescriptions)
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+ if (c.descriptions && c.descriptions.length > 0) {
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+ const descLines = [''];
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+ for (const d of c.descriptions) {
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+ const label = d.source ? `**Description (${d.source}):**` : '**Description:**';
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+ descLines.push(`${label} ${d.text}`);
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+ }
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+ const total = c.descriptionsTotal ?? c.descriptions.length;
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+ const more = total - c.descriptions.length;
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+ if (more > 0) {
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+ descLines.push(`_+${more} more description${more === 1 ? '' : 's'} from other sources — increase maxDescriptions to see them._`);
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+ }
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+ blocks.push(descLines.join('\n\n'));
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  }
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  // Synonyms
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  if (c.synonyms && c.synonyms.length > 0) {
@@ -1 +1 @@
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@@ -33,14 +33,20 @@ export declare const allToolDefinitions: (import("@cyanheads/mcp-ts-core").ToolD
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  [x: string]: string;
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  }>>>;
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  includeDescription: import("zod").ZodDefault<import("zod").ZodBoolean>;
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+ maxDescriptions: import("zod").ZodDefault<import("zod").ZodNumber>;
36
37
  includeSynonyms: import("zod").ZodDefault<import("zod").ZodBoolean>;
37
38
  includeDrugLikeness: import("zod").ZodDefault<import("zod").ZodBoolean>;
38
39
  includeClassification: import("zod").ZodDefault<import("zod").ZodBoolean>;
39
40
  }, import("zod/v4/core").$strip>, import("zod").ZodObject<{
40
41
  compounds: import("zod").ZodArray<import("zod").ZodObject<{
41
42
  cid: import("zod").ZodNumber;
43
+ found: import("zod").ZodBoolean;
42
44
  properties: import("zod").ZodRecord<import("zod").ZodString, import("zod").ZodUnknown>;
43
- description: import("zod").ZodOptional<import("zod").ZodString>;
45
+ descriptions: import("zod").ZodOptional<import("zod").ZodArray<import("zod").ZodObject<{
46
+ source: import("zod").ZodOptional<import("zod").ZodString>;
47
+ text: import("zod").ZodString;
48
+ }, import("zod/v4/core").$strip>>>;
49
+ descriptionsTotal: import("zod").ZodOptional<import("zod").ZodNumber>;
44
50
  synonyms: import("zod").ZodOptional<import("zod").ZodArray<import("zod").ZodString>>;
45
51
  drugLikeness: import("zod").ZodOptional<import("zod").ZodObject<{
46
52
  lipinski: import("zod").ZodObject<{
@@ -1 +1 @@
1
- {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAWH,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;oCAS9B,CAAC"}
1
+ {"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/index.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAWH,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;oCAS9B,CAAC"}
@@ -25,7 +25,10 @@ export declare class PubChemClient {
25
25
  getSynonyms(cid: number): Promise<string[]>;
26
26
  getImage(cid: number, size?: 'small' | 'large'): Promise<ArrayBuffer>;
27
27
  getXrefs(cid: number, xrefType: string): Promise<(string | number)[]>;
28
- getDescription(cid: number): Promise<string | null>;
28
+ getDescription(cid: number): Promise<Array<{
29
+ source?: string;
30
+ text: string;
31
+ }>>;
29
32
  getSafetyData(cid: number): Promise<GHSClassification | null>;
30
33
  getClassification(cid: number): Promise<CompoundClassification | null>;
31
34
  getAssaySummary(cid: number): Promise<BioactivityRow[]>;
@@ -1 +1 @@
1
- {"version":3,"file":"pubchem-client.d.ts","sourceRoot":"","sources":["../../../src/services/pubchem/pubchem-client.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,KAAK,EAGV,cAAc,EAEd,sBAAsB,EACtB,iBAAiB,EAQlB,MAAM,YAAY,CAAC;AAgKpB,qBAAa,aAAa;IACxB,OAAO,CAAC,QAAQ,CAAC,OAAO,CAA+C;IACvE,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAoD;IAC7E,OAAO,CAAC,QAAQ,CAAC,WAAW,CAAsB;YAIpC,SAAS;YAgDT,WAAW;IAwBzB,wEAAwE;YAC1D,SAAS;IAWvB,qDAAqD;YACvC,WAAW;IAgBzB,YAAY,CAAC,IAAI,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAI7C,cAAc,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAQjD,gBAAgB,CAAC,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAMrD,eAAe,CAAC,OAAO,EAAE,MAAM,EAAE,UAAU,UAAQ,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAOvE,iBAAiB,CACf,IAAI,EAAE,cAAc,GAAG,gBAAgB,GAAG,YAAY,EACtD,KAAK,EAAE,MAAM,EACb,SAAS,EAAE,QAAQ,GAAG,KAAK,EAC3B,SAAS,CAAC,EAAE,MAAM,GACjB,OAAO,CAAC,MAAM,EAAE,CAAC;IA2Bd,aAAa,CACjB,IAAI,EAAE,MAAM,EAAE,EACd,UAAU,EAAE,MAAM,EAAE,GACnB,OAAO,CAAC,KAAK,CAAC,MAAM,CAAC,MAAM,EAAE,OAAO,CAAC,GAAG;QAAE,GAAG,EAAE,MAAM,CAAA;KAAE,CAAC,CAAC;IA+BtD,WAAW,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAYjD,QAAQ,CAAC,GAAG,EAAE,MAAM,EAAE,IAAI,GAAE,OAAO,GAAG,OAAiB,GAAG,OAAO,CAAC,WAAW,CAAC;IAKxE,QAAQ,CAAC,GAAG,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,CAAC,MAAM,GAAG,MAAM,CAAC,EAAE,CAAC;IAiBrE,cAAc,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,GAAG,IAAI,CAAC;IAoBnD,aAAa,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,iBAAiB,GAAG,IAAI,CAAC;IA0E7D,iBAAiB,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,sBAAsB,GAAG,IAAI,CAAC;IA8EtE,eAAe,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,cAAc,EAAE,CAAC;IAY7D,OAAO,CAAC,eAAe;IAmEjB,oBAAoB,CAAC,UAAU,EAAE,MAAM,EAAE,KAAK,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAgB1E,gBAAgB,CACpB,UAAU,EAAE,MAAM,EAClB,UAAU,EAAE,MAAM,GAAG,MAAM,GAC1B,OAAO,CAAC,MAAM,CAAC,MAAM,EAAE,OAAO,CAAC,GAAG,IAAI,CAAC;CA+B3C;AAMD,wBAAgB,iBAAiB,IAAI,IAAI,CAExC;AAED,wBAAgB,gBAAgB,IAAI,aAAa,CAIhD"}
1
+ {"version":3,"file":"pubchem-client.d.ts","sourceRoot":"","sources":["../../../src/services/pubchem/pubchem-client.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,KAAK,EAGV,cAAc,EAEd,sBAAsB,EACtB,iBAAiB,EAQlB,MAAM,YAAY,CAAC;AAuMpB,qBAAa,aAAa;IACxB,OAAO,CAAC,QAAQ,CAAC,OAAO,CAA+C;IACvE,OAAO,CAAC,QAAQ,CAAC,QAAQ,CAAoD;IAC7E,OAAO,CAAC,QAAQ,CAAC,WAAW,CAAsB;YAIpC,SAAS;YAgDT,WAAW;IAwBzB,wEAAwE;YAC1D,SAAS;IAWvB,qDAAqD;YACvC,WAAW;IAgBzB,YAAY,CAAC,IAAI,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAI7C,cAAc,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAQjD,gBAAgB,CAAC,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAMrD,eAAe,CAAC,OAAO,EAAE,MAAM,EAAE,UAAU,UAAQ,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAOvE,iBAAiB,CACf,IAAI,EAAE,cAAc,GAAG,gBAAgB,GAAG,YAAY,EACtD,KAAK,EAAE,MAAM,EACb,SAAS,EAAE,QAAQ,GAAG,KAAK,EAC3B,SAAS,CAAC,EAAE,MAAM,GACjB,OAAO,CAAC,MAAM,EAAE,CAAC;IA2Bd,aAAa,CACjB,IAAI,EAAE,MAAM,EAAE,EACd,UAAU,EAAE,MAAM,EAAE,GACnB,OAAO,CAAC,KAAK,CAAC,MAAM,CAAC,MAAM,EAAE,OAAO,CAAC,GAAG;QAAE,GAAG,EAAE,MAAM,CAAA;KAAE,CAAC,CAAC;IA+BtD,WAAW,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAYjD,QAAQ,CAAC,GAAG,EAAE,MAAM,EAAE,IAAI,GAAE,OAAO,GAAG,OAAiB,GAAG,OAAO,CAAC,WAAW,CAAC;IAKxE,QAAQ,CAAC,GAAG,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,CAAC,MAAM,GAAG,MAAM,CAAC,EAAE,CAAC;IAiBrE,cAAc,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,KAAK,CAAC;QAAE,MAAM,CAAC,EAAE,MAAM,CAAC;QAAC,IAAI,EAAE,MAAM,CAAA;KAAE,CAAC,CAAC;IA8B9E,aAAa,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,iBAAiB,GAAG,IAAI,CAAC;IA0E7D,iBAAiB,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,sBAAsB,GAAG,IAAI,CAAC;IA8EtE,eAAe,CAAC,GAAG,EAAE,MAAM,GAAG,OAAO,CAAC,cAAc,EAAE,CAAC;IAY7D,OAAO,CAAC,eAAe;IA4EjB,oBAAoB,CAAC,UAAU,EAAE,MAAM,EAAE,KAAK,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC;IAgB1E,gBAAgB,CACpB,UAAU,EAAE,MAAM,EAClB,UAAU,EAAE,MAAM,GAAG,MAAM,GAC1B,OAAO,CAAC,MAAM,CAAC,MAAM,EAAE,OAAO,CAAC,GAAG,IAAI,CAAC;CA+B3C;AAMD,wBAAgB,iBAAiB,IAAI,IAAI,CAExC;AAED,wBAAgB,gBAAgB,IAAI,aAAa,CAIhD"}
@@ -110,6 +110,42 @@ function extractStrings(section) {
110
110
  }
111
111
  return strings;
112
112
  }
113
+ /** Extract description strings paired with their PUG View ReferenceNumber so we can attribute sources. */
114
+ function extractDescriptionItems(section) {
115
+ const items = [];
116
+ if (section.Information) {
117
+ for (const info of section.Information) {
118
+ if (!info.Value.StringWithMarkup)
119
+ continue;
120
+ for (const swm of info.Value.StringWithMarkup) {
121
+ if (!swm.String)
122
+ continue;
123
+ items.push(info.ReferenceNumber != null
124
+ ? { refNum: info.ReferenceNumber, text: swm.String }
125
+ : { text: swm.String });
126
+ }
127
+ }
128
+ }
129
+ if (section.Section) {
130
+ for (const sub of section.Section) {
131
+ items.push(...extractDescriptionItems(sub));
132
+ }
133
+ }
134
+ return items;
135
+ }
136
+ /** Dedup descriptions by exact normalized text — drops byte-identical reposts across depositors. */
137
+ function dedupDescriptions(items) {
138
+ const seen = new Set();
139
+ const out = [];
140
+ for (const item of items) {
141
+ const key = item.text.toLowerCase().replace(/\s+/g, ' ').trim();
142
+ if (!key || seen.has(key))
143
+ continue;
144
+ seen.add(key);
145
+ out.push(item);
146
+ }
147
+ return out;
148
+ }
113
149
  /** Extract GHS info items from a PUG View section */
114
150
  function extractGHSInfo(section) {
115
151
  const infos = [];
@@ -347,16 +383,25 @@ export class PubChemClient {
347
383
  const data = await this.fetchJson(`${this.viewBase}/data/compound/${cid}/JSON?heading=Record+Description`);
348
384
  const sections = data.Record.Section;
349
385
  if (!sections)
350
- return null;
386
+ return [];
351
387
  const descSection = findSection(sections, 'Record Description');
352
388
  if (!descSection)
353
- return null;
354
- const strings = extractStrings(descSection);
355
- return strings.length > 0 ? strings.join('\n\n') : null;
389
+ return [];
390
+ // Build refNum → SourceName lookup so each description can carry attribution.
391
+ const refToSource = new Map();
392
+ for (const ref of data.Record.Reference ?? []) {
393
+ refToSource.set(ref.ReferenceNumber, ref.SourceName);
394
+ }
395
+ const raw = extractDescriptionItems(descSection);
396
+ const deduped = dedupDescriptions(raw);
397
+ return deduped.map((item) => {
398
+ const source = item.refNum != null ? refToSource.get(item.refNum) : undefined;
399
+ return source ? { source, text: item.text } : { text: item.text };
400
+ });
356
401
  }
357
402
  catch (error) {
358
403
  if (error instanceof PubChemNotFoundError)
359
- return null;
404
+ return [];
360
405
  throw error;
361
406
  }
362
407
  }
@@ -557,21 +602,31 @@ export class PubChemClient {
557
602
  }
558
603
  byAid.set(aid, entry);
559
604
  }
560
- // Collect activity value if present — omit name/unit when genuinely unknown
561
- if (actValueIdx >= 0 && cell[actValueIdx] != null) {
562
- const value = Number(cell[actValueIdx]);
563
- if (!Number.isNaN(value)) {
564
- const entry = { value };
565
- if (actNameIdx >= 0) {
566
- const rawName = cell[actNameIdx];
567
- if (rawName != null && String(rawName).trim().length > 0) {
568
- entry.name = String(rawName);
569
- }
570
- }
571
- if (actValueUnit)
572
- entry.unit = actValueUnit;
573
- byAid.get(aid)?.activityValues.push(entry);
574
- }
605
+ // Collect activity value if present — omit name/unit when genuinely unknown.
606
+ // Empty cells in PubChem's table arrive as "" (not null); Number("") is 0, which
607
+ // would otherwise produce a misleading "Value: 0 uM". Skip blanks before coercion.
608
+ if (actValueIdx < 0)
609
+ continue;
610
+ const rawValue = cell[actValueIdx];
611
+ if (rawValue == null || String(rawValue).trim().length === 0)
612
+ continue;
613
+ const value = Number(rawValue);
614
+ if (!Number.isFinite(value))
615
+ continue;
616
+ const bucket = byAid.get(aid);
617
+ if (!bucket)
618
+ continue;
619
+ const entry = { value };
620
+ const rawName = actNameIdx >= 0 ? cell[actNameIdx] : null;
621
+ if (rawName != null && String(rawName).trim().length > 0) {
622
+ entry.name = String(rawName);
623
+ }
624
+ if (actValueUnit)
625
+ entry.unit = actValueUnit;
626
+ const activityKey = (v) => `${v.name ?? ''}|${v.value}|${v.unit ?? ''}`;
627
+ const key = activityKey(entry);
628
+ if (!bucket.activityValues.some((v) => activityKey(v) === key)) {
629
+ bucket.activityValues.push(entry);
575
630
  }
576
631
  }
577
632
  return [...byAid.values()];
@@ -1 +1 @@
1
- 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package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "@cyanheads/pubchem-mcp-server",
3
- "version": "0.1.12",
3
+ "version": "0.1.14",
4
4
  "description": "MCP server for the PubChem chemical database. Search compounds, fetch properties, safety data, bioactivity, cross-references, and entity summaries. STDIO & Streamable HTTP.",
5
5
  "mcpName": "io.github.cyanheads/pubchem-mcp-server",
6
6
  "type": "module",
@@ -62,7 +62,7 @@
62
62
  "access": "public"
63
63
  },
64
64
  "dependencies": {
65
- "@cyanheads/mcp-ts-core": "^0.3.5",
65
+ "@cyanheads/mcp-ts-core": "^0.3.7",
66
66
  "pino-pretty": "^13.1.3"
67
67
  },
68
68
  "overrides": {
package/server.json CHANGED
@@ -6,7 +6,7 @@
6
6
  "url": "https://github.com/cyanheads/pubchem-mcp-server",
7
7
  "source": "github"
8
8
  },
9
- "version": "0.1.12",
9
+ "version": "0.1.14",
10
10
  "remotes": [
11
11
  {
12
12
  "type": "streamable-http",
@@ -19,7 +19,7 @@
19
19
  "registryBaseUrl": "https://registry.npmjs.org",
20
20
  "identifier": "@cyanheads/pubchem-mcp-server",
21
21
  "runtimeHint": "bun",
22
- "version": "0.1.12",
22
+ "version": "0.1.14",
23
23
  "packageArguments": [
24
24
  { "type": "positional", "value": "run" },
25
25
  { "type": "positional", "value": "start:stdio" }
@@ -42,7 +42,7 @@
42
42
  "registryBaseUrl": "https://registry.npmjs.org",
43
43
  "identifier": "@cyanheads/pubchem-mcp-server",
44
44
  "runtimeHint": "bun",
45
- "version": "0.1.12",
45
+ "version": "0.1.14",
46
46
  "packageArguments": [
47
47
  { "type": "positional", "value": "run" },
48
48
  { "type": "positional", "value": "start:http" }