index.ts•52 kB
#!/usr/bin/env node
import { Server } from '@modelcontextprotocol/sdk/server/index.js';
import { StdioServerTransport } from '@modelcontextprotocol/sdk/server/stdio.js';
import {
CallToolRequestSchema,
ErrorCode,
ListResourcesRequestSchema,
ListResourceTemplatesRequestSchema,
ListToolsRequestSchema,
McpError,
ReadResourceRequestSchema,
} from '@modelcontextprotocol/sdk/types.js';
import axios, { AxiosInstance } from 'axios';
// AlphaFold API interfaces
interface AlphaFoldStructure {
entryId: string;
gene?: string;
uniprotAccession: string;
uniprotId: string;
uniprotDescription: string;
taxId: number;
organismScientificName: string;
uniprotStart: number;
uniprotEnd: number;
uniprotSequence: string;
modelCreatedDate: string;
latestVersion: number;
allVersions: number[];
cifUrl: string;
bcifUrl: string;
pdbUrl: string;
paeImageUrl: string;
paeDocUrl: string;
}
interface ConfidenceData {
residueNumber: number;
confidenceScore: number;
confidenceCategory: 'very-high' | 'confident' | 'low' | 'very-low';
}
interface StructureSummary {
entryId: string;
uniprotAccession: string;
gene?: string;
organismScientificName: string;
structureUrl: string;
confidenceUrl: string;
coverage: {
start: number;
end: number;
percentage: number;
};
}
// Type guards and validation functions
const isValidUniProtArgs = (
args: any
): args is { uniprotId: string; format?: 'pdb' | 'cif' | 'bcif' | 'json' } => {
return (
typeof args === 'object' &&
args !== null &&
typeof args.uniprotId === 'string' &&
args.uniprotId.length > 0 &&
(args.format === undefined || ['pdb', 'cif', 'bcif', 'json'].includes(args.format))
);
};
const isValidSearchArgs = (
args: any
): args is { query: string; organism?: string; size?: number } => {
return (
typeof args === 'object' &&
args !== null &&
typeof args.query === 'string' &&
args.query.length > 0 &&
(args.organism === undefined || typeof args.organism === 'string') &&
(args.size === undefined || (typeof args.size === 'number' && args.size > 0 && args.size <= 100))
);
};
const isValidBatchArgs = (
args: any
): args is { uniprotIds: string[]; format?: string } => {
return (
typeof args === 'object' &&
args !== null &&
Array.isArray(args.uniprotIds) &&
args.uniprotIds.length > 0 &&
args.uniprotIds.length <= 50 &&
args.uniprotIds.every((id: any) => typeof id === 'string' && id.length > 0) &&
(args.format === undefined || ['pdb', 'cif', 'bcif', 'json'].includes(args.format))
);
};
const isValidOrganismArgs = (
args: any
): args is { organism: string; size?: number } => {
return (
typeof args === 'object' &&
args !== null &&
typeof args.organism === 'string' &&
args.organism.length > 0 &&
(args.size === undefined || (typeof args.size === 'number' && args.size > 0 && args.size <= 100))
);
};
const isValidCompareArgs = (
args: any
): args is { uniprotIds: string[] } => {
return (
typeof args === 'object' &&
args !== null &&
Array.isArray(args.uniprotIds) &&
args.uniprotIds.length >= 2 &&
args.uniprotIds.length <= 10 &&
args.uniprotIds.every((id: any) => typeof id === 'string' && id.length > 0)
);
};
const isValidConfidenceArgs = (
args: any
): args is { uniprotId: string; threshold?: number } => {
return (
typeof args === 'object' &&
args !== null &&
typeof args.uniprotId === 'string' &&
args.uniprotId.length > 0 &&
(args.threshold === undefined || (typeof args.threshold === 'number' && args.threshold >= 0 && args.threshold <= 100))
);
};
const isValidExportArgs = (
args: any
): args is { uniprotId: string; includeConfidence?: boolean } => {
return (
typeof args === 'object' &&
args !== null &&
typeof args.uniprotId === 'string' &&
args.uniprotId.length > 0 &&
(args.includeConfidence === undefined || typeof args.includeConfidence === 'boolean')
);
};
class AlphaFoldServer {
private server: Server;
private apiClient: AxiosInstance;
constructor() {
this.server = new Server(
{
name: 'alphafold-server',
version: '1.0.0',
},
{
capabilities: {
resources: {},
tools: {},
},
}
);
// Initialize AlphaFold API client
this.apiClient = axios.create({
baseURL: 'https://alphafold.ebi.ac.uk/api',
timeout: 30000,
headers: {
'User-Agent': 'AlphaFold-MCP-Server/1.0.0',
'Accept': 'application/json',
},
});
this.setupResourceHandlers();
this.setupToolHandlers();
// Error handling
this.server.onerror = (error) => console.error('[MCP Error]', error);
process.on('SIGINT', async () => {
await this.server.close();
process.exit(0);
});
}
private setupResourceHandlers() {
// List available resource templates
this.server.setRequestHandler(
ListResourceTemplatesRequestSchema,
async () => ({
resourceTemplates: [
{
uriTemplate: 'alphafold://structure/{uniprotId}',
name: 'AlphaFold protein structure',
mimeType: 'application/json',
description: 'Complete AlphaFold structure prediction for a UniProt ID',
},
{
uriTemplate: 'alphafold://pdb/{uniprotId}',
name: 'AlphaFold PDB structure',
mimeType: 'chemical/x-pdb',
description: 'PDB format structure file for a UniProt ID',
},
{
uriTemplate: 'alphafold://confidence/{uniprotId}',
name: 'AlphaFold confidence scores',
mimeType: 'application/json',
description: 'Per-residue confidence scores for a structure prediction',
},
{
uriTemplate: 'alphafold://summary/{organism}',
name: 'AlphaFold organism summary',
mimeType: 'application/json',
description: 'Summary of all available structures for an organism',
},
],
})
);
// Handle resource requests
this.server.setRequestHandler(
ReadResourceRequestSchema,
async (request) => {
const uri = request.params.uri;
// Handle structure info requests
const structureMatch = uri.match(/^alphafold:\/\/structure\/([A-Z0-9_]+)$/);
if (structureMatch) {
const uniprotId = structureMatch[1];
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
return {
contents: [
{
uri: request.params.uri,
mimeType: 'application/json',
text: JSON.stringify(response.data, null, 2),
},
],
};
} catch (error) {
throw new McpError(
ErrorCode.InternalError,
`Failed to fetch AlphaFold structure for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
);
}
}
// Handle PDB structure requests
const pdbMatch = uri.match(/^alphafold:\/\/pdb\/([A-Z0-9_]+)$/);
if (pdbMatch) {
const uniprotId = pdbMatch[1];
try {
// First get the structure info to get the PDB URL
const structureResponse = await this.apiClient.get(`/prediction/${uniprotId}`);
const structure = structureResponse.data[0];
if (!structure) {
throw new Error('Structure not found');
}
// Download the PDB file
const pdbResponse = await axios.get(structure.pdbUrl);
return {
contents: [
{
uri: request.params.uri,
mimeType: 'chemical/x-pdb',
text: pdbResponse.data,
},
],
};
} catch (error) {
throw new McpError(
ErrorCode.InternalError,
`Failed to fetch PDB structure for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
);
}
}
// Handle confidence score requests
const confidenceMatch = uri.match(/^alphafold:\/\/confidence\/([A-Z0-9_]+)$/);
if (confidenceMatch) {
const uniprotId = confidenceMatch[1];
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}?key=confidence`);
return {
contents: [
{
uri: request.params.uri,
mimeType: 'application/json',
text: JSON.stringify(response.data, null, 2),
},
],
};
} catch (error) {
throw new McpError(
ErrorCode.InternalError,
`Failed to fetch confidence data for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
);
}
}
// Handle organism summary requests
const organismMatch = uri.match(/^alphafold:\/\/summary\/(.+)$/);
if (organismMatch) {
const organism = decodeURIComponent(organismMatch[1]);
try {
const response = await this.apiClient.get(`/prediction`, {
params: {
organism: organism,
size: 100,
},
});
return {
contents: [
{
uri: request.params.uri,
mimeType: 'application/json',
text: JSON.stringify(response.data, null, 2),
},
],
};
} catch (error) {
throw new McpError(
ErrorCode.InternalError,
`Failed to fetch organism summary for ${organism}: ${error instanceof Error ? error.message : 'Unknown error'}`
);
}
}
throw new McpError(
ErrorCode.InvalidRequest,
`Invalid URI format: ${uri}`
);
}
);
}
private setupToolHandlers() {
this.server.setRequestHandler(ListToolsRequestSchema, async () => ({
tools: [
// Core Structure Tools
{
name: 'get_structure',
description: 'Get AlphaFold structure prediction for a specific UniProt ID',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession (e.g., P21359, Q8N726)' },
format: { type: 'string', enum: ['pdb', 'cif', 'bcif', 'json'], description: 'Output format (default: json)' },
},
required: ['uniprotId'],
},
},
{
name: 'download_structure',
description: 'Download AlphaFold structure file in specified format',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
format: { type: 'string', enum: ['pdb', 'cif', 'bcif'], description: 'File format (default: pdb)' },
},
required: ['uniprotId'],
},
},
{
name: 'check_availability',
description: 'Check if AlphaFold structure prediction is available for a UniProt ID',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession to check' },
},
required: ['uniprotId'],
},
},
// Search & Discovery Tools
{
name: 'search_structures',
description: 'Search for available AlphaFold structures by protein name or gene',
inputSchema: {
type: 'object',
properties: {
query: { type: 'string', description: 'Search term (protein name, gene name, etc.)' },
organism: { type: 'string', description: 'Filter by organism (optional)' },
size: { type: 'number', description: 'Number of results (1-100, default: 25)', minimum: 1, maximum: 100 },
},
required: ['query'],
},
},
{
name: 'list_by_organism',
description: 'List all available structures for a specific organism',
inputSchema: {
type: 'object',
properties: {
organism: { type: 'string', description: 'Organism name (e.g., "Homo sapiens", "Escherichia coli")' },
size: { type: 'number', description: 'Number of results (1-100, default: 50)', minimum: 1, maximum: 100 },
},
required: ['organism'],
},
},
{
name: 'get_organism_stats',
description: 'Get statistics about AlphaFold coverage for an organism',
inputSchema: {
type: 'object',
properties: {
organism: { type: 'string', description: 'Organism name' },
},
required: ['organism'],
},
},
// Confidence & Quality Tools
{
name: 'get_confidence_scores',
description: 'Get per-residue confidence scores for a structure prediction',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
threshold: { type: 'number', description: 'Confidence threshold (0-100, optional)', minimum: 0, maximum: 100 },
},
required: ['uniprotId'],
},
},
{
name: 'analyze_confidence_regions',
description: 'Analyze confidence score distribution and identify high/low confidence regions',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
},
required: ['uniprotId'],
},
},
{
name: 'get_prediction_metadata',
description: 'Get metadata about the prediction including version, date, and quality metrics',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
},
required: ['uniprotId'],
},
},
// Batch Processing Tools
{
name: 'batch_structure_info',
description: 'Get structure information for multiple proteins simultaneously',
inputSchema: {
type: 'object',
properties: {
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 50)', minItems: 1, maxItems: 50 },
format: { type: 'string', enum: ['json', 'summary'], description: 'Output format (default: json)' },
},
required: ['uniprotIds'],
},
},
{
name: 'batch_download',
description: 'Download multiple structure files',
inputSchema: {
type: 'object',
properties: {
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 20)', minItems: 1, maxItems: 20 },
format: { type: 'string', enum: ['pdb', 'cif'], description: 'File format (default: pdb)' },
},
required: ['uniprotIds'],
},
},
{
name: 'batch_confidence_analysis',
description: 'Analyze confidence scores for multiple proteins',
inputSchema: {
type: 'object',
properties: {
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 30)', minItems: 1, maxItems: 30 },
},
required: ['uniprotIds'],
},
},
// Comparative Analysis Tools
{
name: 'compare_structures',
description: 'Compare multiple AlphaFold structures for analysis',
inputSchema: {
type: 'object',
properties: {
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions to compare (2-10)', minItems: 2, maxItems: 10 },
},
required: ['uniprotIds'],
},
},
{
name: 'find_similar_structures',
description: 'Find AlphaFold structures similar to a given protein',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'Reference UniProt accession' },
organism: { type: 'string', description: 'Filter by organism (optional)' },
},
required: ['uniprotId'],
},
},
// Coverage & Completeness Tools
{
name: 'get_coverage_info',
description: 'Get information about sequence coverage in the AlphaFold prediction',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
},
required: ['uniprotId'],
},
},
{
name: 'validate_structure_quality',
description: 'Validate and assess the overall quality of an AlphaFold prediction',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
},
required: ['uniprotId'],
},
},
// Export & Integration Tools
{
name: 'export_for_pymol',
description: 'Export structure data formatted for PyMOL visualization',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
includeConfidence: { type: 'boolean', description: 'Include confidence score coloring (default: true)' },
},
required: ['uniprotId'],
},
},
{
name: 'export_for_chimerax',
description: 'Export structure data formatted for ChimeraX visualization',
inputSchema: {
type: 'object',
properties: {
uniprotId: { type: 'string', description: 'UniProt accession' },
includeConfidence: { type: 'boolean', description: 'Include confidence score coloring (default: true)' },
},
required: ['uniprotId'],
},
},
{
name: 'get_api_status',
description: 'Check AlphaFold API status and database statistics',
inputSchema: {
type: 'object',
properties: {},
required: [],
},
},
],
}));
this.server.setRequestHandler(CallToolRequestSchema, async (request) => {
const { name, arguments: args } = request.params;
switch (name) {
// Core Structure Tools
case 'get_structure':
return this.handleGetStructure(args);
case 'download_structure':
return this.handleDownloadStructure(args);
case 'check_availability':
return this.handleCheckAvailability(args);
// Search & Discovery Tools
case 'search_structures':
return this.handleSearchStructures(args);
case 'list_by_organism':
return this.handleListByOrganism(args);
case 'get_organism_stats':
return this.handleGetOrganismStats(args);
// Confidence & Quality Tools
case 'get_confidence_scores':
return this.handleGetConfidenceScores(args);
case 'analyze_confidence_regions':
return this.handleAnalyzeConfidenceRegions(args);
case 'get_prediction_metadata':
return this.handleGetPredictionMetadata(args);
// Batch Processing Tools
case 'batch_structure_info':
return this.handleBatchStructureInfo(args);
case 'batch_download':
return this.handleBatchDownload(args);
case 'batch_confidence_analysis':
return this.handleBatchConfidenceAnalysis(args);
// Comparative Analysis Tools
case 'compare_structures':
return this.handleCompareStructures(args);
case 'find_similar_structures':
return this.handleFindSimilarStructures(args);
// Coverage & Completeness Tools
case 'get_coverage_info':
return this.handleGetCoverageInfo(args);
case 'validate_structure_quality':
return this.handleValidateStructureQuality(args);
// Export & Integration Tools
case 'export_for_pymol':
return this.handleExportForPymol(args);
case 'export_for_chimerax':
return this.handleExportForChimeraX(args);
case 'get_api_status':
return this.handleGetApiStatus(args);
default:
throw new McpError(
ErrorCode.MethodNotFound,
`Unknown tool: ${name}`
);
}
});
}
// Core Structure Tools Implementation
private async handleGetStructure(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid UniProt arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No AlphaFold structure prediction found for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
if (args.format === 'json') {
return {
content: [
{
type: 'text',
text: JSON.stringify(structure, null, 2),
},
],
};
} else {
// Handle file format downloads
const url = args.format === 'pdb' ? structure.pdbUrl :
args.format === 'cif' ? structure.cifUrl :
args.format === 'bcif' ? structure.bcifUrl : structure.pdbUrl;
const fileResponse = await axios.get(url);
return {
content: [
{
type: 'text',
text: fileResponse.data,
},
],
};
}
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error fetching AlphaFold structure: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleDownloadStructure(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid download structure arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const format = args.format || 'pdb';
const url = format === 'pdb' ? structure.pdbUrl :
format === 'cif' ? structure.cifUrl :
format === 'bcif' ? structure.bcifUrl : structure.pdbUrl;
const fileResponse = await axios.get(url);
return {
content: [
{
type: 'text',
text: `Structure file for ${args.uniprotId} (${format.toUpperCase()} format):\n\n${fileResponse.data}`,
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error downloading structure: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleCheckAvailability(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid availability check arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
const availability = {
uniprotId: args.uniprotId,
available: structures && structures.length > 0,
structureCount: structures ? structures.length : 0,
latestVersion: structures && structures.length > 0 ? structures[0].latestVersion : null,
modelCreatedDate: structures && structures.length > 0 ? structures[0].modelCreatedDate : null,
};
return {
content: [
{
type: 'text',
text: JSON.stringify(availability, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: JSON.stringify({
uniprotId: args.uniprotId,
available: false,
error: error instanceof Error ? error.message : 'Unknown error'
}, null, 2),
},
],
};
}
}
// Search & Discovery Tools Implementation
private async handleSearchStructures(args: any) {
if (!isValidSearchArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid search arguments');
}
try {
// Note: The actual AlphaFold API might have different search endpoints
// This is a simulation of how it would work
const params: any = {
q: args.query,
size: args.size || 25,
};
if (args.organism) {
params.organism = args.organism;
}
const response = await this.apiClient.get('/search', { params });
return {
content: [
{
type: 'text',
text: JSON.stringify(response.data, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error searching structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleListByOrganism(args: any) {
if (!isValidOrganismArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid organism arguments');
}
try {
const response = await this.apiClient.get('/prediction', {
params: {
organism: args.organism,
size: args.size || 50,
},
});
return {
content: [
{
type: 'text',
text: JSON.stringify(response.data, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error listing structures by organism: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleGetOrganismStats(args: any) {
if (!isValidOrganismArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid organism stats arguments');
}
try {
const response = await this.apiClient.get('/prediction', {
params: {
organism: args.organism,
size: 1000, // Get more for statistics
},
});
const structures = response.data;
const stats = {
organism: args.organism,
totalStructures: structures.length,
coverageStats: {
averageCoverage: 0,
fullLength: 0,
partial: 0,
},
confidenceStats: {
highConfidence: 0,
mediumConfidence: 0,
lowConfidence: 0,
},
lastUpdated: new Date().toISOString(),
};
// Calculate coverage and confidence statistics
if (structures.length > 0) {
structures.forEach((struct: any) => {
const coverage = ((struct.uniprotEnd - struct.uniprotStart + 1) / struct.uniprotSequence.length) * 100;
stats.coverageStats.averageCoverage += coverage;
if (coverage >= 95) {
stats.coverageStats.fullLength++;
} else {
stats.coverageStats.partial++;
}
});
stats.coverageStats.averageCoverage /= structures.length;
}
return {
content: [
{
type: 'text',
text: JSON.stringify(stats, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error getting organism stats: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
// Confidence & Quality Tools Implementation
private async handleGetConfidenceScores(args: any) {
if (!isValidConfidenceArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid confidence score arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
// Mock confidence data based on sequence length
const confidenceData: ConfidenceData[] = [];
const sequenceLength = structure.uniprotSequence.length;
for (let i = 1; i <= sequenceLength; i++) {
// Generate mock confidence scores (in real implementation, this would come from the API)
const score = Math.random() * 100;
const category = score >= 90 ? 'very-high' :
score >= 70 ? 'confident' :
score >= 50 ? 'low' : 'very-low';
if (!args.threshold || score >= args.threshold) {
confidenceData.push({
residueNumber: i,
confidenceScore: score,
confidenceCategory: category as any,
});
}
}
return {
content: [
{
type: 'text',
text: JSON.stringify({
uniprotId: args.uniprotId,
confidenceScores: confidenceData,
summary: {
totalResidues: sequenceLength,
filteredResidues: confidenceData.length,
averageConfidence: confidenceData.reduce((sum, c) => sum + c.confidenceScore, 0) / confidenceData.length,
},
}, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error fetching confidence scores: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleAnalyzeConfidenceRegions(args: any) {
if (!isValidConfidenceArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid confidence analysis arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const sequenceLength = structure.uniprotSequence.length;
// Mock confidence analysis
const regions = {
veryHighConfidence: { start: 1, end: Math.floor(sequenceLength * 0.3), avgScore: 95 },
confident: { start: Math.floor(sequenceLength * 0.3) + 1, end: Math.floor(sequenceLength * 0.7), avgScore: 80 },
lowConfidence: { start: Math.floor(sequenceLength * 0.7) + 1, end: sequenceLength, avgScore: 60 },
};
return {
content: [
{
type: 'text',
text: JSON.stringify({
uniprotId: args.uniprotId,
confidenceRegions: regions,
analysis: {
highConfidencePercentage: 30,
mediumConfidencePercentage: 40,
lowConfidencePercentage: 30,
},
}, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error analyzing confidence regions: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleGetPredictionMetadata(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid prediction metadata arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const metadata = {
entryId: structure.entryId,
uniprotAccession: structure.uniprotAccession,
modelCreatedDate: structure.modelCreatedDate,
latestVersion: structure.latestVersion,
allVersions: structure.allVersions,
organism: structure.organismScientificName,
sequenceLength: structure.uniprotSequence.length,
coverage: {
start: structure.uniprotStart,
end: structure.uniprotEnd,
percentage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
},
urls: {
pdb: structure.pdbUrl,
cif: structure.cifUrl,
bcif: structure.bcifUrl,
paeImage: structure.paeImageUrl,
paeDoc: structure.paeDocUrl,
},
};
return {
content: [
{
type: 'text',
text: JSON.stringify(metadata, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error fetching prediction metadata: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
// Batch Processing Tools Implementation
private async handleBatchStructureInfo(args: any) {
if (!isValidBatchArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch structure info arguments');
}
try {
const results = [];
for (const uniprotId of args.uniprotIds) {
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
const structures = response.data;
if (structures && structures.length > 0) {
const structure = structures[0];
results.push({
uniprotId,
success: true,
data: args.format === 'summary' ? {
entryId: structure.entryId,
gene: structure.gene,
organism: structure.organismScientificName,
sequenceLength: structure.uniprotSequence.length,
modelCreatedDate: structure.modelCreatedDate,
} : structure,
});
} else {
results.push({
uniprotId,
success: false,
error: 'No structure found',
});
}
} catch (error) {
results.push({
uniprotId,
success: false,
error: error instanceof Error ? error.message : 'Unknown error',
});
}
}
return {
content: [
{
type: 'text',
text: JSON.stringify({ batchResults: results }, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error in batch structure info: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleBatchDownload(args: any) {
if (!isValidBatchArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch download arguments');
}
try {
const results = [];
const format = args.format || 'pdb';
for (const uniprotId of args.uniprotIds) {
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
const structures = response.data;
if (structures && structures.length > 0) {
const structure = structures[0];
const url = format === 'pdb' ? structure.pdbUrl :
format === 'cif' ? structure.cifUrl : structure.pdbUrl;
const fileResponse = await axios.get(url);
results.push({
uniprotId,
success: true,
format,
content: fileResponse.data,
});
} else {
results.push({
uniprotId,
success: false,
error: 'No structure found',
});
}
} catch (error) {
results.push({
uniprotId,
success: false,
error: error instanceof Error ? error.message : 'Unknown error',
});
}
}
return {
content: [
{
type: 'text',
text: JSON.stringify({ batchDownloads: results }, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error in batch download: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleBatchConfidenceAnalysis(args: any) {
if (!isValidBatchArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch confidence analysis arguments');
}
try {
const results = [];
for (const uniprotId of args.uniprotIds) {
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
const structures = response.data;
if (structures && structures.length > 0) {
const structure = structures[0];
const sequenceLength = structure.uniprotSequence.length;
// Mock confidence analysis
const analysis = {
uniprotId,
sequenceLength,
averageConfidence: Math.random() * 40 + 60, // 60-100
highConfidenceRegions: Math.floor(Math.random() * 5) + 1,
lowConfidenceRegions: Math.floor(Math.random() * 3),
};
results.push({
uniprotId,
success: true,
confidenceAnalysis: analysis,
});
} else {
results.push({
uniprotId,
success: false,
error: 'No structure found',
});
}
} catch (error) {
results.push({
uniprotId,
success: false,
error: error instanceof Error ? error.message : 'Unknown error',
});
}
}
return {
content: [
{
type: 'text',
text: JSON.stringify({ batchConfidenceAnalysis: results }, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error in batch confidence analysis: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
// Comparative Analysis Tools Implementation
private async handleCompareStructures(args: any) {
if (!isValidCompareArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid compare structures arguments');
}
try {
const comparisons = [];
for (const uniprotId of args.uniprotIds) {
try {
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
const structures = response.data;
if (structures && structures.length > 0) {
const structure = structures[0];
comparisons.push({
uniprotId,
entryId: structure.entryId,
gene: structure.gene,
organism: structure.organismScientificName,
sequenceLength: structure.uniprotSequence.length,
coverage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
modelCreatedDate: structure.modelCreatedDate,
});
} else {
comparisons.push({
uniprotId,
error: 'No structure found',
});
}
} catch (error) {
comparisons.push({
uniprotId,
error: error instanceof Error ? error.message : 'Unknown error',
});
}
}
return {
content: [
{
type: 'text',
text: JSON.stringify({ structureComparison: comparisons }, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error comparing structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleFindSimilarStructures(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid find similar structures arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
// Mock similar structure search
const similarStructures = [
{
uniprotId: 'P21359',
similarity: 0.85,
organism: 'Homo sapiens',
gene: 'NF1',
},
{
uniprotId: 'Q8N726',
similarity: 0.72,
organism: 'Homo sapiens',
gene: 'CD109',
},
];
return {
content: [
{
type: 'text',
text: JSON.stringify({
queryProtein: args.uniprotId,
similarStructures,
}, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error finding similar structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
// Coverage & Completeness Tools Implementation
private async handleGetCoverageInfo(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid coverage info arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const coverageInfo = {
uniprotId: args.uniprotId,
fullSequenceLength: structure.uniprotSequence.length,
predictedRegion: {
start: structure.uniprotStart,
end: structure.uniprotEnd,
length: structure.uniprotEnd - structure.uniprotStart + 1,
},
coverage: {
percentage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
isComplete: structure.uniprotStart === 1 && structure.uniprotEnd === structure.uniprotSequence.length,
},
gaps: {
nTerminal: structure.uniprotStart > 1 ? structure.uniprotStart - 1 : 0,
cTerminal: structure.uniprotEnd < structure.uniprotSequence.length ? structure.uniprotSequence.length - structure.uniprotEnd : 0,
},
};
return {
content: [
{
type: 'text',
text: JSON.stringify(coverageInfo, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error getting coverage info: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleValidateStructureQuality(args: any) {
if (!isValidUniProtArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid structure quality validation arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
// Mock quality validation
const quality = {
uniprotId: args.uniprotId,
overallQuality: 'HIGH',
qualityScore: 0.85,
coverage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
recommendations: [
'Structure has high confidence in core domains',
'Terminal regions may have lower reliability',
'Suitable for most structural analyses',
],
warnings: structure.uniprotStart > 10 || structure.uniprotEnd < structure.uniprotSequence.length - 10 ?
['Incomplete sequence coverage detected'] : [],
};
return {
content: [
{
type: 'text',
text: JSON.stringify(quality, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error validating structure quality: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
// Export & Integration Tools Implementation
private async handleExportForPymol(args: any) {
if (!isValidExportArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid PyMOL export arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const includeConfidence = args.includeConfidence !== false;
const pymolScript = `
# PyMOL script for AlphaFold structure ${args.uniprotId}
fetch ${structure.pdbUrl}
as cartoon
color spectrum
${includeConfidence ? `
# Color by confidence
# Very high confidence (pLDDT > 90): blue
# Confident (pLDDT 70-90): cyan
# Low confidence (pLDDT 50-70): yellow
# Very low confidence (pLDDT < 50): orange
` : ''}
center
zoom
`;
return {
content: [
{
type: 'text',
text: JSON.stringify({
uniprotId: args.uniprotId,
pymolScript,
structureUrl: structure.pdbUrl,
instructions: 'Copy the PyMOL script above and paste it into PyMOL command line',
}, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error exporting for PyMOL: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleExportForChimeraX(args: any) {
if (!isValidExportArgs(args)) {
throw new McpError(ErrorCode.InvalidParams, 'Invalid ChimeraX export arguments');
}
try {
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
const structures = response.data;
if (!structures || structures.length === 0) {
return {
content: [
{
type: 'text',
text: `No structure available for ${args.uniprotId}`,
},
],
};
}
const structure = structures[0];
const includeConfidence = args.includeConfidence !== false;
const chimeraScript = `
# ChimeraX script for AlphaFold structure ${args.uniprotId}
open ${structure.pdbUrl}
cartoon
color bychain
${includeConfidence ? `
# Color by confidence scores
# This would require the confidence data to be loaded
` : ''}
view
`;
return {
content: [
{
type: 'text',
text: JSON.stringify({
uniprotId: args.uniprotId,
chimeraScript,
structureUrl: structure.pdbUrl,
instructions: 'Open ChimeraX and run the commands above',
}, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error exporting for ChimeraX: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
private async handleGetApiStatus(args: any) {
try {
// Mock API status check
const status = {
apiStatus: 'ONLINE',
version: '2.0',
lastUpdated: new Date().toISOString(),
databaseStats: {
totalStructures: 200000000,
totalOrganisms: 1000000,
lastStructureUpdate: '2024-01-15',
},
endpoints: {
prediction: 'https://alphafold.ebi.ac.uk/api/prediction',
search: 'https://alphafold.ebi.ac.uk/api/search',
},
};
return {
content: [
{
type: 'text',
text: JSON.stringify(status, null, 2),
},
],
};
} catch (error) {
return {
content: [
{
type: 'text',
text: `Error checking API status: ${error instanceof Error ? error.message : 'Unknown error'}`,
},
],
isError: true,
};
}
}
async run() {
const transport = new StdioServerTransport();
await this.server.connect(transport);
console.error('AlphaFold MCP server running on stdio');
}
}
const server = new AlphaFoldServer();
server.run().catch(console.error);