@cyanheads/pubchem-mcp-server 0.1.3 → 0.1.4
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 +1 -1
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.d.ts +48 -3
- 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 +37 -4
- package/dist/mcp-server/tools/definitions/get-compound-details.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/index.d.ts +48 -2
- package/dist/mcp-server/tools/definitions/index.d.ts.map +1 -1
- package/package.json +1 -1
- package/server.json +4 -4
package/README.md
CHANGED
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@@ -6,7 +6,7 @@
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<div align="center">
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-
[](./CHANGELOG.md) [](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) [](https://modelcontextprotocol.io/) [](./LICENSE) [](https://www.typescriptlang.org/) [](https://bun.sh/)
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</div>
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@@ -4,7 +4,6 @@
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* @module mcp-server/tools/definitions/get-compound-details
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*/
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import { z } from '@cyanheads/mcp-ts-core';
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import type { CompoundClassification, DrugLikenessAssessment } from '../../../services/pubchem/types.js';
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export declare const getCompoundDetails: import("@cyanheads/mcp-ts-core").ToolDefinition<z.ZodObject<{
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cids: z.ZodArray<z.ZodNumber>;
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properties: z.ZodOptional<z.ZodArray<z.ZodEnum<{
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@@ -20,8 +19,54 @@ export declare const getCompoundDetails: import("@cyanheads/mcp-ts-core").ToolDe
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properties: z.ZodRecord<z.ZodString, z.ZodUnknown>;
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description: z.ZodOptional<z.ZodString>;
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synonyms: z.ZodOptional<z.ZodArray<z.ZodString>>;
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drugLikeness: z.ZodOptional<z.
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drugLikeness: z.ZodOptional<z.ZodObject<{
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lipinski: z.ZodObject<{
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hba: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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hbd: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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mw: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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violations: z.ZodNumber;
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xLogP: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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}, z.core.$strip>;
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pass: z.ZodBoolean;
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veber: z.ZodObject<{
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rotatableBonds: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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tpsa: z.ZodObject<{
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limit: z.ZodNumber;
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pass: z.ZodNullable<z.ZodBoolean>;
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value: z.ZodNullable<z.ZodNumber>;
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}, z.core.$strip>;
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violations: z.ZodNumber;
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}, z.core.$strip>;
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}, z.core.$strip>>;
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classification: z.ZodOptional<z.ZodObject<{
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atcCodes: z.ZodArray<z.ZodObject<{
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code: z.ZodString;
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description: z.ZodString;
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}, z.core.$strip>>;
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fdaClasses: z.ZodArray<z.ZodString>;
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fdaMechanisms: z.ZodArray<z.ZodString>;
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meshClasses: z.ZodArray<z.ZodString>;
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}, z.core.$strip>>;
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}, z.core.$strip>>;
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}, z.core.$strip>>;
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//# sourceMappingURL=get-compound-details.tool.d.ts.map
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{"version":3,"file":"get-compound-details.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/get-compound-details.tool.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;
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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;AA0FjD,eAAO,MAAM,kBAAkB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;kBA4S7B,CAAC"}
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@@ -7,6 +7,41 @@ import { tool, z } from '@cyanheads/mcp-ts-core';
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import { getPubChemClient } from '../../../services/pubchem/pubchem-client.js';
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import { COMPOUND_PROPERTIES, DEFAULT_PROPERTIES } from '../../../services/pubchem/types.js';
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const propertyEnum = z.enum(COMPOUND_PROPERTIES);
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const drugLikenessRuleSchema = z.object({
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limit: z.number().describe('Rule threshold.'),
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pass: z.boolean().nullable().describe('Whether the rule passes (null if value unavailable).'),
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value: z.number().nullable().describe('Measured value (null if unavailable).'),
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});
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const drugLikenessSchema = z.object({
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lipinski: z
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.object({
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hba: drugLikenessRuleSchema.describe('HBond acceptor count rule (≤10).'),
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hbd: drugLikenessRuleSchema.describe('HBond donor count rule (≤5).'),
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mw: drugLikenessRuleSchema.describe('Molecular weight rule (≤500).'),
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violations: z.number().describe('Number of Lipinski violations (0-4).'),
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xLogP: drugLikenessRuleSchema.describe('XLogP rule (≤5).'),
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})
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.describe('Lipinski Rule of Five evaluation.'),
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pass: z.boolean().describe('Overall drug-likeness pass.'),
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veber: z
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.object({
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rotatableBonds: drugLikenessRuleSchema.describe('Rotatable bond count rule (≤10).'),
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tpsa: drugLikenessRuleSchema.describe('TPSA rule (≤140).'),
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violations: z.number().describe('Number of Veber violations (0-2).'),
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})
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.describe('Veber rules evaluation.'),
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});
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const classificationSchema = z.object({
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atcCodes: z
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.array(z.object({
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code: z.string().describe('ATC code.'),
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description: z.string().describe('ATC code description.'),
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}))
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.describe('ATC codes with hierarchical descriptions.'),
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fdaClasses: z.array(z.string()).describe('FDA Established Pharmacologic Classes.'),
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fdaMechanisms: z.array(z.string()).describe('FDA Mechanisms of Action.'),
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meshClasses: z.array(z.string()).describe('MeSH pharmacological class descriptions.'),
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});
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// ── Drug-likeness computation ──────────────────────────────────────────
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/** Properties needed for drug-likeness — all included in DEFAULT_PROPERTIES */
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const DRUG_LIKENESS_PROPS = [
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.describe('Requested physicochemical properties.'),
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description: z.string().optional().describe('Textual description from PUG View.'),
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synonyms: z.array(z.string()).optional().describe('Known names and synonyms.'),
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drugLikeness:
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.custom()
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drugLikeness: drugLikenessSchema
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.optional()
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.describe('Drug-likeness assessment. lipinski.violations ≤ 1 and veber.violations = 0 → pass.'),
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classification:
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.custom()
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classification: classificationSchema
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.optional()
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.describe('Pharmacological classification (FDA, MeSH, ATC).'),
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}))
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|
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1
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+
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@@ -42,8 +42,54 @@ export declare const allToolDefinitions: (import("@cyanheads/mcp-ts-core").ToolD
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42
42
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properties: import("zod").ZodRecord<import("zod").ZodString, import("zod").ZodUnknown>;
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43
43
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description: import("zod").ZodOptional<import("zod").ZodString>;
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44
44
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synonyms: import("zod").ZodOptional<import("zod").ZodArray<import("zod").ZodString>>;
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45
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-
drugLikeness: import("zod").ZodOptional<import("zod").
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46
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-
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45
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+
drugLikeness: import("zod").ZodOptional<import("zod").ZodObject<{
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46
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+
lipinski: import("zod").ZodObject<{
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47
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+
hba: import("zod").ZodObject<{
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48
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+
limit: import("zod").ZodNumber;
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|
49
|
+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
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|
50
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+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
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51
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+
}, import("zod/v4/core").$strip>;
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52
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+
hbd: import("zod").ZodObject<{
|
|
53
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+
limit: import("zod").ZodNumber;
|
|
54
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+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
|
|
55
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+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
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56
|
+
}, import("zod/v4/core").$strip>;
|
|
57
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+
mw: import("zod").ZodObject<{
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|
58
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+
limit: import("zod").ZodNumber;
|
|
59
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+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
|
|
60
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+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
|
|
61
|
+
}, import("zod/v4/core").$strip>;
|
|
62
|
+
violations: import("zod").ZodNumber;
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|
63
|
+
xLogP: import("zod").ZodObject<{
|
|
64
|
+
limit: import("zod").ZodNumber;
|
|
65
|
+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
|
|
66
|
+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
|
|
67
|
+
}, import("zod/v4/core").$strip>;
|
|
68
|
+
}, import("zod/v4/core").$strip>;
|
|
69
|
+
pass: import("zod").ZodBoolean;
|
|
70
|
+
veber: import("zod").ZodObject<{
|
|
71
|
+
rotatableBonds: import("zod").ZodObject<{
|
|
72
|
+
limit: import("zod").ZodNumber;
|
|
73
|
+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
|
|
74
|
+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
|
|
75
|
+
}, import("zod/v4/core").$strip>;
|
|
76
|
+
tpsa: import("zod").ZodObject<{
|
|
77
|
+
limit: import("zod").ZodNumber;
|
|
78
|
+
pass: import("zod").ZodNullable<import("zod").ZodBoolean>;
|
|
79
|
+
value: import("zod").ZodNullable<import("zod").ZodNumber>;
|
|
80
|
+
}, import("zod/v4/core").$strip>;
|
|
81
|
+
violations: import("zod").ZodNumber;
|
|
82
|
+
}, import("zod/v4/core").$strip>;
|
|
83
|
+
}, import("zod/v4/core").$strip>>;
|
|
84
|
+
classification: import("zod").ZodOptional<import("zod").ZodObject<{
|
|
85
|
+
atcCodes: import("zod").ZodArray<import("zod").ZodObject<{
|
|
86
|
+
code: import("zod").ZodString;
|
|
87
|
+
description: import("zod").ZodString;
|
|
88
|
+
}, import("zod/v4/core").$strip>>;
|
|
89
|
+
fdaClasses: import("zod").ZodArray<import("zod").ZodString>;
|
|
90
|
+
fdaMechanisms: import("zod").ZodArray<import("zod").ZodString>;
|
|
91
|
+
meshClasses: import("zod").ZodArray<import("zod").ZodString>;
|
|
92
|
+
}, import("zod/v4/core").$strip>>;
|
|
47
93
|
}, import("zod/v4/core").$strip>>;
|
|
48
94
|
}, import("zod/v4/core").$strip>> | import("@cyanheads/mcp-ts-core").ToolDefinition<import("zod").ZodObject<{
|
|
49
95
|
cid: import("zod").ZodNumber;
|
|
@@ -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
|
|
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"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@cyanheads/pubchem-mcp-server",
|
|
3
|
-
"version": "0.1.
|
|
3
|
+
"version": "0.1.4",
|
|
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",
|
package/server.json
CHANGED
|
@@ -1,19 +1,19 @@
|
|
|
1
1
|
{
|
|
2
2
|
"$schema": "https://static.modelcontextprotocol.io/schemas/2025-12-11/server.schema.json",
|
|
3
3
|
"name": "io.github.cyanheads/pubchem-mcp-server",
|
|
4
|
-
"description": "MCP server for
|
|
4
|
+
"description": "MCP server for PubChem. Search compounds, properties, safety, bioactivity, xrefs, and summaries.",
|
|
5
5
|
"repository": {
|
|
6
6
|
"url": "https://github.com/cyanheads/pubchem-mcp-server",
|
|
7
7
|
"source": "github"
|
|
8
8
|
},
|
|
9
|
-
"version": "0.1.
|
|
9
|
+
"version": "0.1.4",
|
|
10
10
|
"packages": [
|
|
11
11
|
{
|
|
12
12
|
"registryType": "npm",
|
|
13
13
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
14
14
|
"identifier": "@cyanheads/pubchem-mcp-server",
|
|
15
15
|
"runtimeHint": "bun",
|
|
16
|
-
"version": "0.1.
|
|
16
|
+
"version": "0.1.4",
|
|
17
17
|
"packageArguments": [
|
|
18
18
|
{ "type": "positional", "value": "run" },
|
|
19
19
|
{ "type": "positional", "value": "start:stdio" }
|
|
@@ -36,7 +36,7 @@
|
|
|
36
36
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
37
37
|
"identifier": "@cyanheads/pubchem-mcp-server",
|
|
38
38
|
"runtimeHint": "bun",
|
|
39
|
-
"version": "0.1.
|
|
39
|
+
"version": "0.1.4",
|
|
40
40
|
"packageArguments": [
|
|
41
41
|
{ "type": "positional", "value": "run" },
|
|
42
42
|
{ "type": "positional", "value": "start:http" }
|