@cyanheads/pubchem-mcp-server 0.4.1 → 0.4.2

package/dist/services/pubchem/pubchem-client.js

@@ -6,6 +6,23 @@
 import { JsonRpcErrorCode, McpError, notFound } from '@cyanheads/mcp-ts-core/errors';
 import { httpErrorFromResponse } from '@cyanheads/mcp-ts-core/utils';
 const isNotFound = (error) => error instanceof McpError && error.code === JsonRpcErrorCode.NotFound;
+/** Distinguishes the two outcomes PUG View hides behind a single HTTP 404.
+ *
+ * `heading=`-filtered PUG View requests answer both "this CID has no record" and "this CID's
+ * record has no data under that heading" with 404 `PUGVIEW.NotFound`. The only discriminator
+ * is the fault message: "No record found" for a nonexistent CID, "No data found" for a real
+ * compound the heading doesn't cover. `fetchResponse` parses that message onto `data.fault`,
+ * so no extra request is needed to tell them apart.
+ *
+ * Defaults to false when the message is missing or unrecognized: claiming a compound has no
+ * data understates what is known, while wrongly claiming a CID does not exist sends the caller
+ * chasing a correct identifier. */
+const isMissingRecord = (error) => {
+    if (!isNotFound(error))
+        return false;
+    const { fault } = (error.data ?? {});
+    return typeof fault === 'string' && fault.includes('No record found');
+};
 // ── Rate Limiter ─────────────────────────────────────────────────────
 /** Sliding-window rate limiter. Queues requests exceeding maxPerSecond. */
 class RateLimiter {
@@ -159,12 +176,25 @@ function extractGHSInfo(section) {
     }
     return infos;
 }
-/** Parse "H225: Highly flammable..." into { code, statement } */
+/** Parse "H225: Highly flammable..." into { code, statement }.
+ *
+ * Two upstream annotations sit between the code and the separator, and neither may fail the
+ * parse: the depositor-agreement percentage ("H319 (100%): Causes serious eye irritation
+ * [Warning …]") and the asterisk marker some depositors append ("H370 **: Causes damage to
+ * organs"). Requiring the separator to follow the code immediately discarded every annotated
+ * statement, which on records that deposit only the annotated form left the compound with no
+ * hazard statements at all.
+ *
+ * The code itself may carry a subcategory suffix — H350i (by inhalation), H360D/H360FD,
+ * H361f/H361fd — naming a narrower classification than its base code, and on some records it
+ * is the only form deposited. Allowing up to two trailing letters keeps those as their own
+ * entries instead of dropping the statement; a suffixed code is deliberately distinct from
+ * its base, so both survive the later dedup-by-code. */
 function parseCodedStatement(text) {
-    const match = text.match(/^([HP]\d{3}(?:\+[HP]\d{3})*)\s*[:\-–]\s*(.+)/);
+    const match = text.match(/^([HP]\d{3}[A-Za-z]{0,2}(?:\+[HP]\d{3}[A-Za-z]{0,2})*)\s*(?:(?:\([^)]*\)|\*+)\s*)*[:\-–]\s*(.+)/);
     if (match?.[1] && match[2])
         return { code: match[1], statement: match[2].trim() };
-    const codeOnly = text.match(/^([HP]\d{3}(?:\+[HP]\d{3})*)$/);
+    const codeOnly = text.match(/^([HP]\d{3}[A-Za-z]{0,2}(?:\+[HP]\d{3}[A-Za-z]{0,2})*)$/);
     if (codeOnly?.[1])
         return { code: codeOnly[1], statement: '' };
     return;
@@ -179,9 +209,30 @@ function parseCodedStatement(text) {
  * §A3.2.5.2 prescribes. Codes carrying a free-fill "…" the label author must supply (P501
  * disposal method, P411 temperature, P320/P321 first-aid reference) and codes deleted in
  * Rev. 10 (P201, P202, and the P310–P315 family superseded by P316–P319) are omitted — they
- * fall back to "". The one placeholder resolved rather than omitted is P264, rendered with its
- * near-universal "hands" body-part fill ("Wash hands thoroughly after handling.") in place of
- * the bare "Wash [and …] …" template — a decode a reader can act on. */
+ * fall back to "" and are reported as `decoded: false`. The one placeholder resolved rather
+ * than omitted is P264, rendered with its near-universal "hands" body-part fill ("Wash hands
+ * thoroughly after handling.") in place of the bare "Wash [and …] …" template — a decode a
+ * reader can act on.
+ *
+ * Codes are added only against Rev. 10 itself. PubChem's own P-code reference
+ * (pubchem.ncbi.nlm.nih.gov/ghs) is NOT a usable source despite being the upstream: it is
+ * transcribed from an older revision and disagrees with Rev. 10 across this very block —
+ * P210 "hot surface", P234 "original container", P240 "Ground/bond …", P242 "Use only
+ * non-sparking tools", P243 "…against static discharge" are all pre-Rev.-10 forms.
+ *
+ * Placeholders get one of three treatments, so read the existing entries before adding a code.
+ * Resolved: P264 alone, filled to its near-universal "hands" body-part. Verbatim: P280 and P352
+ * keep the standard's own slash-list ("gloves/…/hearing protection/…") and decode true, because
+ * the enumeration is itself the guidance. Omitted: codes whose blank only the label author can
+ * fill (P501 disposal method, P411 temperature, P320/P321 first-aid reference).
+ *
+ * P241 is absent for a source reason, not a placeholder one — on shape alone it belongs with
+ * the verbatim group. Its Rev. 10 text has not been read from a Rev. 10 source: UNECE serves
+ * Annex 3 only as blocked PDFs, and every reachable transcription is older — the same lag that
+ * disqualifies PubChem's page above, which disagrees with Rev. 10 on P210/P234/P240/P242/P243
+ * in this very block. Adding it from a pre-Rev.-10 transcription would ship safety text this
+ * table claims is Rev. 10 and is not. Add it verbatim, alongside P280, once Rev. 10 Annex 3
+ * itself is in hand. */
 const PRECAUTIONARY_STATEMENTS = {
     // General (P1xx)
     P101: 'If medical advice is needed, have product container or label at hand.',
@@ -291,20 +342,28 @@ const PRECAUTIONARY_STATEMENTS = {
     // Disposal (P5xx)
     P502: 'Refer to manufacturer or supplier for information on recovery or recycling.',
 };
-/** Parse PubChem's comma-separated precautionary code list — e.g.
- * "P261, P264+P265, P305+P351+P338, P405, and P501" — into { code, statement } entries.
- * PubChem deposits precautionary statements as bare codes (no text), so each code is decoded
- * to its standard UN GHS statement via PRECAUTIONARY_STATEMENTS, falling back to "" for any
- * code not in the table (free-fill placeholder or Rev. 10-deleted codes). Handles the terminal
- * Oxford "and", combined (`Pxxx+Pyyy`) and triple codes, and skips any token that isn't a
- * P-code. */
+/** Matches one P-code — individual ("P261") or combined ("P305+P351+P338"). Greedy on the
+ * `+` groups so a combined code is captured whole rather than as its first component. */
+const P_CODE_PATTERN = /\bP\d{3}(?:\+P\d{3})*\b/g;
+/** Parse PubChem's precautionary code list — e.g. "P261, P264+P265, P405, and P501 (click each
+ * P-code to see the statement)" — into precautionary statement entries.
+ *
+ * The list is scanned for P-code shapes rather than split on the delimiter and matched against
+ * an anchored pattern. PubChem appends explanatory prose to the list, and an anchored per-token
+ * test rejects whichever token the prose is glued to — in practice the final code, silently
+ * dropping it from every record (most often P501, the disposal statement). Scanning makes the
+ * parse independent of both the delimiter and the wording of the prose, so a change to either
+ * costs no data. It also subsumes the terminal Oxford "and" without special-casing it.
+ *
+ * PubChem deposits precautionary statements as bare codes (no text), so each code is decoded to
+ * its standard UN GHS statement via PRECAUTIONARY_STATEMENTS. A code absent from the table
+ * (free-fill placeholder or Rev. 10-deleted code) yields `statement: ''` with `decoded: false`,
+ * so a consumer can tell an undecoded code from a genuinely empty statement. */
 function parsePrecautionaryCodes(text) {
     const entries = [];
-    for (const token of text.split(',')) {
-        const code = token.trim().replace(/^and\s+/i, '');
-        if (/^P\d{3}(?:\+P\d{3})*$/.test(code)) {
-            entries.push({ code, statement: PRECAUTIONARY_STATEMENTS[code] ?? '' });
-        }
+    for (const [code] of text.matchAll(P_CODE_PATTERN)) {
+        const statement = PRECAUTIONARY_STATEMENTS[code];
+        entries.push({ code, statement: statement ?? '', decoded: statement !== undefined });
     }
     return entries;
 }
@@ -554,15 +613,21 @@ export class PubChemClient {
             throw error;
         }
     }
+    /** Fetch a compound's GHS classification.
+     *
+     * Reports "this CID has no PubChem record" separately from "this compound has no deposited
+     * GHS classification" — a nonexistent CID and a real compound without safety data are
+     * different answers that call for different follow-up, and both used to surface as an
+     * absent result. */
     async getSafetyData(cid) {
         try {
             const data = await this.fetchJson(`${this.viewBase}/data/compound/${cid}/JSON?heading=Safety+and+Hazards`);
             const sections = data.Record.Section;
             if (!sections)
-                return null;
+                return { status: 'no_ghs_data' };
             const ghsSection = findSection(sections, 'GHS Classification');
             if (!ghsSection)
-                return null;
+                return { status: 'no_ghs_data' };
             const infos = extractGHSInfo(ghsSection);
             const result = {
                 pictograms: [],
@@ -605,12 +670,14 @@ export class PubChemClient {
                 result.source = refs[0].SourceName;
             }
             return result.signalWord || result.pictograms.length > 0 || result.hazardStatements.length > 0
-                ? result
-                : null;
+                ? { status: 'ok', ghs: result }
+                : { status: 'no_ghs_data' };
         }
         catch (error) {
+            if (isMissingRecord(error))
+                return { status: 'cid_not_found' };
             if (isNotFound(error))
-                return null;
+                return { status: 'no_ghs_data' };
             throw error;
         }
     }

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package/dist/services/pubchem/types.d.ts

@@ -111,11 +111,32 @@ export interface GHSClassification {
     pictograms: string[];
     precautionaryStatements: Array<{
         code: string;
+        /** Standard statement text, or "" when `decoded` is false. */
         statement: string;
+        /** Whether `statement` carries the standard text for this code. False when the code is
+         * absent from the static table — PubChem deposits precautionary statements as bare codes,
+         * so an undecoded code is a decoder-coverage gap or a free-fill placeholder, never a
+         * statement the depositor left blank. */
+        decoded: boolean;
     }>;
     signalWord?: string;
     source?: string;
 }
+/** Outcome of a GHS safety lookup for one CID.
+ *
+ * PUG View answers "no such compound" and "this compound has no Safety and Hazards data" with
+ * the same HTTP 404, discriminated only by the fault message ("No record found" vs "No data
+ * found"). The two need opposite recovery advice — verify the identifier, versus accept that
+ * the compound carries no deposited classification — so they are kept apart here rather than
+ * collapsed into one absent value. */
+export type SafetyLookup = {
+    status: 'ok';
+    ghs: GHSClassification;
+} | {
+    status: 'no_ghs_data';
+} | {
+    status: 'cid_not_found';
+};
 /** Parsed bioactivity row from assay summary table */
 export interface BioactivityRow {
     activityValues: Array<{
@@ -136,9 +157,6 @@ export interface InteractionEntry {
     /** Interacting compound, food, or target name as the source reports it. Absent for food
      * interactions and any entry where the source carries no distinct partner. */
     partner?: string;
-    /** Raw severity as the source reports it. Not normalized across sources, and frequently
-     * unset — most sources embed severity in the statement text rather than a discrete field. */
-    severity?: string;
     /** Originating source (e.g. "DrugBank", "BindingDB"). */
     source: string;
     /** The interaction statement. */
@@ -213,9 +231,9 @@ export interface DrugLikenessAssessment {
     };
 }
 /** All valid PubChem compound property names */
-export declare const COMPOUND_PROPERTIES: readonly ["MolecularFormula", "MolecularWeight", "CanonicalSMILES", "IsomericSMILES", "InChI", "InChIKey", "IUPACName", "Title", "XLogP", "ExactMass", "MonoisotopicMass", "TPSA", "Complexity", "Charge", "HBondDonorCount", "HBondAcceptorCount", "RotatableBondCount", "HeavyAtomCount", "IsotopeAtomCount", "AtomStereoCount", "DefinedAtomStereoCount", "UndefinedAtomStereoCount", "BondStereoCount", "DefinedBondStereoCount", "UndefinedBondStereoCount", "CovalentUnitCount", "Volume3D"];
+export declare const COMPOUND_PROPERTIES: readonly ['MolecularFormula', 'MolecularWeight', 'CanonicalSMILES', 'IsomericSMILES', 'InChI', 'InChIKey', 'IUPACName', 'Title', 'XLogP', 'ExactMass', 'MonoisotopicMass', 'TPSA', 'Complexity', 'Charge', 'HBondDonorCount', 'HBondAcceptorCount', 'RotatableBondCount', 'HeavyAtomCount', 'IsotopeAtomCount', 'AtomStereoCount', 'DefinedAtomStereoCount', 'UndefinedAtomStereoCount', 'BondStereoCount', 'DefinedBondStereoCount', 'UndefinedBondStereoCount', 'CovalentUnitCount', 'Volume3D'];
 /** Default properties when none specified */
-export declare const DEFAULT_PROPERTIES: readonly ["MolecularFormula", "MolecularWeight", "IUPACName", "CanonicalSMILES", "IsomericSMILES", "InChIKey", "XLogP", "TPSA", "HBondDonorCount", "HBondAcceptorCount", "RotatableBondCount", "HeavyAtomCount", "Charge", "Complexity"];
+export declare const DEFAULT_PROPERTIES: readonly ['MolecularFormula', 'MolecularWeight', 'IUPACName', 'CanonicalSMILES', 'IsomericSMILES', 'InChIKey', 'XLogP', 'TPSA', 'HBondDonorCount', 'HBondAcceptorCount', 'RotatableBondCount', 'HeavyAtomCount', 'Charge', 'Complexity'];
 /** Supported cross-reference types */
-export declare const XREF_TYPES: readonly ["RegistryID", "RN", "PubMedID", "PatentID", "GeneID", "ProteinGI", "TaxonomyID"];
+export declare const XREF_TYPES: readonly ['RegistryID', 'RN', 'PubMedID', 'PatentID', 'GeneID', 'ProteinGI', 'TaxonomyID'];
 //# sourceMappingURL=types.d.ts.map

package/dist/services/pubchem/types.d.ts.map

@@ -1 +1 @@
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@@ -1 +1 @@
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+{"version":3,"file":"types.js","sourceRoot":"","sources":["../../../src/services/pubchem/types.ts"],"names":[],"mappings":"AAAA;;;GAGG;AAyNH,wEAAwE;AAExE,gDAAgD;AAChD,MAAM,CAAC,MAAM,mBAAmB,GAAG;IACjC,kBAAkB;IAClB,iBAAiB;IACjB,iBAAiB;IACjB,gBAAgB;IAChB,OAAO;IACP,UAAU;IACV,WAAW;IACX,OAAO;IACP,OAAO;IACP,WAAW;IACX,kBAAkB;IAClB,MAAM;IACN,YAAY;IACZ,QAAQ;IACR,iBAAiB;IACjB,oBAAoB;IACpB,oBAAoB;IACpB,gBAAgB;IAChB,kBAAkB;IAClB,iBAAiB;IACjB,wBAAwB;IACxB,0BAA0B;IAC1B,iBAAiB;IACjB,wBAAwB;IACxB,0BAA0B;IAC1B,mBAAmB;IACnB,UAAU;CACF,CAAC;AAEX,6CAA6C;AAC7C,MAAM,CAAC,MAAM,kBAAkB,GAAG;IAChC,kBAAkB;IAClB,iBAAiB;IACjB,WAAW;IACX,iBAAiB;IACjB,gBAAgB;IAChB,UAAU;IACV,OAAO;IACP,MAAM;IACN,iBAAiB;IACjB,oBAAoB;IACpB,oBAAoB;IACpB,gBAAgB;IAChB,QAAQ;IACR,YAAY;CACJ,CAAC;AAEX,sCAAsC;AACtC,MAAM,CAAC,MAAM,UAAU,GAAG;IACxB,YAAY;IACZ,IAAI;IACJ,UAAU;IACV,UAAU;IACV,QAAQ;IACR,WAAW;IACX,YAAY;CACJ,CAAC"}

package/manifest.json

@@ -1,7 +1,7 @@
 {
   "manifest_version": "0.3",
   "name": "pubchem-mcp-server",
-  "version": "0.4.1",
+  "version": "0.4.2",
   "description": "Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.",
   "author": {
     "name": "cyanheads"

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "@cyanheads/pubchem-mcp-server",
-  "version": "0.4.1",
+  "version": "0.4.2",
   "description": "Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.",
   "mcpName": "io.github.cyanheads/pubchem-mcp-server",
   "type": "module",
@@ -39,7 +39,7 @@
   "bugs": {
     "url": "https://github.com/cyanheads/pubchem-mcp-server/issues"
   },
-  "author": "cyanheads <casey@caseyjhand.com> (https://github.com/cyanheads/pubchem-mcp-server#readme)",
+  "author": "Casey Hand <casey@caseyjhand.com> (https://caseyjhand.com)",
   "keywords": [
     "mcp",
     "mcp-server",
@@ -68,22 +68,23 @@
     "node": ">=24.0.0",
     "bun": ">=1.3.0"
   },
-  "packageManager": "bun@1.3.11",
+  "packageManager": "bun@1.3.14",
   "publishConfig": {
     "access": "public"
   },
   "dependencies": {
-    "@cyanheads/mcp-ts-core": "^0.10.10",
+    "@cyanheads/mcp-ts-core": "^0.11.0",
     "pino-pretty": "^13.1.3",
     "zod": "^4.4.3"
   },
   "devDependencies": {
-    "@biomejs/biome": "^2.5.2",
-    "@types/node": "^26.1.0",
+    "@biomejs/biome": "2.5.5",
+    "@socketsecurity/bun-security-scanner": "^1.1.2",
+    "@types/node": "26.1.1",
     "depcheck": "^1.4.7",
-    "ignore": "^7.0.5",
-    "tsc-alias": "^1.8.17",
-    "typescript": "^6.0.3",
-    "vitest": "^4.1.9"
+    "ignore": "^7.0.6",
+    "tsc-alias": "^1.9.1",
+    "typescript": "^7.0.2",
+    "vitest": "^4.1.10"
   }
 }

package/server.json

@@ -6,7 +6,7 @@
     "url": "https://github.com/cyanheads/pubchem-mcp-server",
     "source": "github"
   },
-  "version": "0.4.1",
+  "version": "0.4.2",
   "remotes": [
     {
       "type": "streamable-http",
@@ -19,7 +19,7 @@
       "registryBaseUrl": "https://registry.npmjs.org",
       "identifier": "@cyanheads/pubchem-mcp-server",
       "runtimeHint": "bun",
-      "version": "0.4.1",
+      "version": "0.4.2",
       "packageArguments": [
         { "type": "positional", "value": "run" },
         { "type": "positional", "value": "start:stdio" }
@@ -42,7 +42,7 @@
       "registryBaseUrl": "https://registry.npmjs.org",
       "identifier": "@cyanheads/pubchem-mcp-server",
       "runtimeHint": "bun",
-      "version": "0.4.1",
+      "version": "0.4.2",
       "packageArguments": [
         { "type": "positional", "value": "run" },
         { "type": "positional", "value": "start:http" }