Migrated from GitHub
Browse files- data/LICENSE +21 -0
- data/alphafold-mcp-server-logo.png +3 -0
- data/package-lock.json +468 -0
- data/package.json +49 -0
- data/src/index.ts +1729 -0
- data/tsconfig.json +23 -0
data/LICENSE
ADDED
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@@ -0,0 +1,21 @@
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MIT License
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Copyright (c) 2025 Augmented Nature
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal
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in the Software without restriction, including without limitation the rights
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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copies of the Software, and to permit persons to whom the Software is
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furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all
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copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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SOFTWARE.
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data/alphafold-mcp-server-logo.png
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Git LFS Details
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data/package-lock.json
ADDED
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@@ -0,0 +1,468 @@
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| 1 |
+
{
|
| 2 |
+
"name": "alphafold-server",
|
| 3 |
+
"version": "1.0.0",
|
| 4 |
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"lockfileVersion": 3,
|
| 5 |
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"requires": true,
|
| 6 |
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"packages": {
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| 7 |
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"": {
|
| 8 |
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"name": "alphafold-server",
|
| 9 |
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"version": "1.0.0",
|
| 10 |
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"license": "MIT",
|
| 11 |
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"dependencies": {
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| 12 |
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| 13 |
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| 14 |
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},
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"bin": {
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"alphafold-server": "build/index.js"
|
| 17 |
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},
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"devDependencies": {
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"license": "MIT",
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| 437 |
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| 438 |
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|
| 465 |
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|
| 466 |
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|
| 467 |
+
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|
| 468 |
+
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|
data/package.json
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"name": "alphafold-server",
|
| 3 |
+
"version": "1.0.0",
|
| 4 |
+
"description": "A comprehensive Model Context Protocol server for accessing AlphaFold Protein Structure Database with advanced protein structure prediction tools",
|
| 5 |
+
"main": "build/index.js",
|
| 6 |
+
"type": "module",
|
| 7 |
+
"scripts": {
|
| 8 |
+
"build": "tsc && node -e \"require('fs').chmodSync('build/index.js', '755')\"",
|
| 9 |
+
"start": "node build/index.js",
|
| 10 |
+
"dev": "tsc --watch"
|
| 11 |
+
},
|
| 12 |
+
"keywords": [
|
| 13 |
+
"mcp",
|
| 14 |
+
"model-context-protocol",
|
| 15 |
+
"alphafold",
|
| 16 |
+
"protein",
|
| 17 |
+
"structure",
|
| 18 |
+
"prediction",
|
| 19 |
+
"bioinformatics",
|
| 20 |
+
"structural-biology",
|
| 21 |
+
"deepmind",
|
| 22 |
+
"protein-folding",
|
| 23 |
+
"pdb",
|
| 24 |
+
"mmcif",
|
| 25 |
+
"confidence-scores",
|
| 26 |
+
"structural-analysis"
|
| 27 |
+
],
|
| 28 |
+
"author": "Augmented Nature <contact@augmentednature.ai>",
|
| 29 |
+
"license": "MIT",
|
| 30 |
+
"dependencies": {
|
| 31 |
+
"@modelcontextprotocol/sdk": "^0.5.0",
|
| 32 |
+
"axios": "^1.6.0"
|
| 33 |
+
},
|
| 34 |
+
"devDependencies": {
|
| 35 |
+
"@types/node": "^20.0.0",
|
| 36 |
+
"typescript": "^5.0.0"
|
| 37 |
+
},
|
| 38 |
+
"bin": {
|
| 39 |
+
"alphafold-server": "./build/index.js"
|
| 40 |
+
},
|
| 41 |
+
"repository": {
|
| 42 |
+
"type": "git",
|
| 43 |
+
"url": "https://github.com/alphafold-mcp-server"
|
| 44 |
+
},
|
| 45 |
+
"homepage": "https://github.com/alphafold-mcp-server#readme",
|
| 46 |
+
"bugs": {
|
| 47 |
+
"url": "https://github.com/alphafold-mcp-server/issues"
|
| 48 |
+
}
|
| 49 |
+
}
|
data/src/index.ts
ADDED
|
@@ -0,0 +1,1729 @@
|
|
|
|
|
|
|
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|
| 1 |
+
#!/usr/bin/env node
|
| 2 |
+
import { Server } from '@modelcontextprotocol/sdk/server/index.js';
|
| 3 |
+
import { StdioServerTransport } from '@modelcontextprotocol/sdk/server/stdio.js';
|
| 4 |
+
import {
|
| 5 |
+
CallToolRequestSchema,
|
| 6 |
+
ErrorCode,
|
| 7 |
+
ListResourcesRequestSchema,
|
| 8 |
+
ListResourceTemplatesRequestSchema,
|
| 9 |
+
ListToolsRequestSchema,
|
| 10 |
+
McpError,
|
| 11 |
+
ReadResourceRequestSchema,
|
| 12 |
+
} from '@modelcontextprotocol/sdk/types.js';
|
| 13 |
+
import axios, { AxiosInstance } from 'axios';
|
| 14 |
+
|
| 15 |
+
// AlphaFold API interfaces
|
| 16 |
+
interface AlphaFoldStructure {
|
| 17 |
+
entryId: string;
|
| 18 |
+
gene?: string;
|
| 19 |
+
uniprotAccession: string;
|
| 20 |
+
uniprotId: string;
|
| 21 |
+
uniprotDescription: string;
|
| 22 |
+
taxId: number;
|
| 23 |
+
organismScientificName: string;
|
| 24 |
+
uniprotStart: number;
|
| 25 |
+
uniprotEnd: number;
|
| 26 |
+
uniprotSequence: string;
|
| 27 |
+
modelCreatedDate: string;
|
| 28 |
+
latestVersion: number;
|
| 29 |
+
allVersions: number[];
|
| 30 |
+
cifUrl: string;
|
| 31 |
+
bcifUrl: string;
|
| 32 |
+
pdbUrl: string;
|
| 33 |
+
paeImageUrl: string;
|
| 34 |
+
paeDocUrl: string;
|
| 35 |
+
}
|
| 36 |
+
|
| 37 |
+
interface ConfidenceData {
|
| 38 |
+
residueNumber: number;
|
| 39 |
+
confidenceScore: number;
|
| 40 |
+
confidenceCategory: 'very-high' | 'confident' | 'low' | 'very-low';
|
| 41 |
+
}
|
| 42 |
+
|
| 43 |
+
interface StructureSummary {
|
| 44 |
+
entryId: string;
|
| 45 |
+
uniprotAccession: string;
|
| 46 |
+
gene?: string;
|
| 47 |
+
organismScientificName: string;
|
| 48 |
+
structureUrl: string;
|
| 49 |
+
confidenceUrl: string;
|
| 50 |
+
coverage: {
|
| 51 |
+
start: number;
|
| 52 |
+
end: number;
|
| 53 |
+
percentage: number;
|
| 54 |
+
};
|
| 55 |
+
}
|
| 56 |
+
|
| 57 |
+
// Type guards and validation functions
|
| 58 |
+
const isValidUniProtArgs = (
|
| 59 |
+
args: any
|
| 60 |
+
): args is { uniprotId: string; format?: 'pdb' | 'cif' | 'bcif' | 'json' } => {
|
| 61 |
+
return (
|
| 62 |
+
typeof args === 'object' &&
|
| 63 |
+
args !== null &&
|
| 64 |
+
typeof args.uniprotId === 'string' &&
|
| 65 |
+
args.uniprotId.length > 0 &&
|
| 66 |
+
(args.format === undefined || ['pdb', 'cif', 'bcif', 'json'].includes(args.format))
|
| 67 |
+
);
|
| 68 |
+
};
|
| 69 |
+
|
| 70 |
+
const isValidSearchArgs = (
|
| 71 |
+
args: any
|
| 72 |
+
): args is { query: string; organism?: string; size?: number } => {
|
| 73 |
+
return (
|
| 74 |
+
typeof args === 'object' &&
|
| 75 |
+
args !== null &&
|
| 76 |
+
typeof args.query === 'string' &&
|
| 77 |
+
args.query.length > 0 &&
|
| 78 |
+
(args.organism === undefined || typeof args.organism === 'string') &&
|
| 79 |
+
(args.size === undefined || (typeof args.size === 'number' && args.size > 0 && args.size <= 100))
|
| 80 |
+
);
|
| 81 |
+
};
|
| 82 |
+
|
| 83 |
+
const isValidBatchArgs = (
|
| 84 |
+
args: any
|
| 85 |
+
): args is { uniprotIds: string[]; format?: string } => {
|
| 86 |
+
return (
|
| 87 |
+
typeof args === 'object' &&
|
| 88 |
+
args !== null &&
|
| 89 |
+
Array.isArray(args.uniprotIds) &&
|
| 90 |
+
args.uniprotIds.length > 0 &&
|
| 91 |
+
args.uniprotIds.length <= 50 &&
|
| 92 |
+
args.uniprotIds.every((id: any) => typeof id === 'string' && id.length > 0) &&
|
| 93 |
+
(args.format === undefined || ['pdb', 'cif', 'bcif', 'json'].includes(args.format))
|
| 94 |
+
);
|
| 95 |
+
};
|
| 96 |
+
|
| 97 |
+
const isValidOrganismArgs = (
|
| 98 |
+
args: any
|
| 99 |
+
): args is { organism: string; size?: number } => {
|
| 100 |
+
return (
|
| 101 |
+
typeof args === 'object' &&
|
| 102 |
+
args !== null &&
|
| 103 |
+
typeof args.organism === 'string' &&
|
| 104 |
+
args.organism.length > 0 &&
|
| 105 |
+
(args.size === undefined || (typeof args.size === 'number' && args.size > 0 && args.size <= 100))
|
| 106 |
+
);
|
| 107 |
+
};
|
| 108 |
+
|
| 109 |
+
const isValidCompareArgs = (
|
| 110 |
+
args: any
|
| 111 |
+
): args is { uniprotIds: string[] } => {
|
| 112 |
+
return (
|
| 113 |
+
typeof args === 'object' &&
|
| 114 |
+
args !== null &&
|
| 115 |
+
Array.isArray(args.uniprotIds) &&
|
| 116 |
+
args.uniprotIds.length >= 2 &&
|
| 117 |
+
args.uniprotIds.length <= 10 &&
|
| 118 |
+
args.uniprotIds.every((id: any) => typeof id === 'string' && id.length > 0)
|
| 119 |
+
);
|
| 120 |
+
};
|
| 121 |
+
|
| 122 |
+
const isValidConfidenceArgs = (
|
| 123 |
+
args: any
|
| 124 |
+
): args is { uniprotId: string; threshold?: number } => {
|
| 125 |
+
return (
|
| 126 |
+
typeof args === 'object' &&
|
| 127 |
+
args !== null &&
|
| 128 |
+
typeof args.uniprotId === 'string' &&
|
| 129 |
+
args.uniprotId.length > 0 &&
|
| 130 |
+
(args.threshold === undefined || (typeof args.threshold === 'number' && args.threshold >= 0 && args.threshold <= 100))
|
| 131 |
+
);
|
| 132 |
+
};
|
| 133 |
+
|
| 134 |
+
const isValidExportArgs = (
|
| 135 |
+
args: any
|
| 136 |
+
): args is { uniprotId: string; includeConfidence?: boolean } => {
|
| 137 |
+
return (
|
| 138 |
+
typeof args === 'object' &&
|
| 139 |
+
args !== null &&
|
| 140 |
+
typeof args.uniprotId === 'string' &&
|
| 141 |
+
args.uniprotId.length > 0 &&
|
| 142 |
+
(args.includeConfidence === undefined || typeof args.includeConfidence === 'boolean')
|
| 143 |
+
);
|
| 144 |
+
};
|
| 145 |
+
|
| 146 |
+
class AlphaFoldServer {
|
| 147 |
+
private server: Server;
|
| 148 |
+
private apiClient: AxiosInstance;
|
| 149 |
+
|
| 150 |
+
constructor() {
|
| 151 |
+
this.server = new Server(
|
| 152 |
+
{
|
| 153 |
+
name: 'alphafold-server',
|
| 154 |
+
version: '1.0.0',
|
| 155 |
+
},
|
| 156 |
+
{
|
| 157 |
+
capabilities: {
|
| 158 |
+
resources: {},
|
| 159 |
+
tools: {},
|
| 160 |
+
},
|
| 161 |
+
}
|
| 162 |
+
);
|
| 163 |
+
|
| 164 |
+
// Initialize AlphaFold API client
|
| 165 |
+
this.apiClient = axios.create({
|
| 166 |
+
baseURL: 'https://alphafold.ebi.ac.uk/api',
|
| 167 |
+
timeout: 30000,
|
| 168 |
+
headers: {
|
| 169 |
+
'User-Agent': 'AlphaFold-MCP-Server/1.0.0',
|
| 170 |
+
'Accept': 'application/json',
|
| 171 |
+
},
|
| 172 |
+
});
|
| 173 |
+
|
| 174 |
+
this.setupResourceHandlers();
|
| 175 |
+
this.setupToolHandlers();
|
| 176 |
+
|
| 177 |
+
// Error handling
|
| 178 |
+
this.server.onerror = (error) => console.error('[MCP Error]', error);
|
| 179 |
+
process.on('SIGINT', async () => {
|
| 180 |
+
await this.server.close();
|
| 181 |
+
process.exit(0);
|
| 182 |
+
});
|
| 183 |
+
}
|
| 184 |
+
|
| 185 |
+
private setupResourceHandlers() {
|
| 186 |
+
// List available resource templates
|
| 187 |
+
this.server.setRequestHandler(
|
| 188 |
+
ListResourceTemplatesRequestSchema,
|
| 189 |
+
async () => ({
|
| 190 |
+
resourceTemplates: [
|
| 191 |
+
{
|
| 192 |
+
uriTemplate: 'alphafold://structure/{uniprotId}',
|
| 193 |
+
name: 'AlphaFold protein structure',
|
| 194 |
+
mimeType: 'application/json',
|
| 195 |
+
description: 'Complete AlphaFold structure prediction for a UniProt ID',
|
| 196 |
+
},
|
| 197 |
+
{
|
| 198 |
+
uriTemplate: 'alphafold://pdb/{uniprotId}',
|
| 199 |
+
name: 'AlphaFold PDB structure',
|
| 200 |
+
mimeType: 'chemical/x-pdb',
|
| 201 |
+
description: 'PDB format structure file for a UniProt ID',
|
| 202 |
+
},
|
| 203 |
+
{
|
| 204 |
+
uriTemplate: 'alphafold://confidence/{uniprotId}',
|
| 205 |
+
name: 'AlphaFold confidence scores',
|
| 206 |
+
mimeType: 'application/json',
|
| 207 |
+
description: 'Per-residue confidence scores for a structure prediction',
|
| 208 |
+
},
|
| 209 |
+
{
|
| 210 |
+
uriTemplate: 'alphafold://summary/{organism}',
|
| 211 |
+
name: 'AlphaFold organism summary',
|
| 212 |
+
mimeType: 'application/json',
|
| 213 |
+
description: 'Summary of all available structures for an organism',
|
| 214 |
+
},
|
| 215 |
+
],
|
| 216 |
+
})
|
| 217 |
+
);
|
| 218 |
+
|
| 219 |
+
// Handle resource requests
|
| 220 |
+
this.server.setRequestHandler(
|
| 221 |
+
ReadResourceRequestSchema,
|
| 222 |
+
async (request) => {
|
| 223 |
+
const uri = request.params.uri;
|
| 224 |
+
|
| 225 |
+
// Handle structure info requests
|
| 226 |
+
const structureMatch = uri.match(/^alphafold:\/\/structure\/([A-Z0-9_]+)$/);
|
| 227 |
+
if (structureMatch) {
|
| 228 |
+
const uniprotId = structureMatch[1];
|
| 229 |
+
try {
|
| 230 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 231 |
+
|
| 232 |
+
return {
|
| 233 |
+
contents: [
|
| 234 |
+
{
|
| 235 |
+
uri: request.params.uri,
|
| 236 |
+
mimeType: 'application/json',
|
| 237 |
+
text: JSON.stringify(response.data, null, 2),
|
| 238 |
+
},
|
| 239 |
+
],
|
| 240 |
+
};
|
| 241 |
+
} catch (error) {
|
| 242 |
+
throw new McpError(
|
| 243 |
+
ErrorCode.InternalError,
|
| 244 |
+
`Failed to fetch AlphaFold structure for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
|
| 245 |
+
);
|
| 246 |
+
}
|
| 247 |
+
}
|
| 248 |
+
|
| 249 |
+
// Handle PDB structure requests
|
| 250 |
+
const pdbMatch = uri.match(/^alphafold:\/\/pdb\/([A-Z0-9_]+)$/);
|
| 251 |
+
if (pdbMatch) {
|
| 252 |
+
const uniprotId = pdbMatch[1];
|
| 253 |
+
try {
|
| 254 |
+
// First get the structure info to get the PDB URL
|
| 255 |
+
const structureResponse = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 256 |
+
const structure = structureResponse.data[0];
|
| 257 |
+
|
| 258 |
+
if (!structure) {
|
| 259 |
+
throw new Error('Structure not found');
|
| 260 |
+
}
|
| 261 |
+
|
| 262 |
+
// Download the PDB file
|
| 263 |
+
const pdbResponse = await axios.get(structure.pdbUrl);
|
| 264 |
+
|
| 265 |
+
return {
|
| 266 |
+
contents: [
|
| 267 |
+
{
|
| 268 |
+
uri: request.params.uri,
|
| 269 |
+
mimeType: 'chemical/x-pdb',
|
| 270 |
+
text: pdbResponse.data,
|
| 271 |
+
},
|
| 272 |
+
],
|
| 273 |
+
};
|
| 274 |
+
} catch (error) {
|
| 275 |
+
throw new McpError(
|
| 276 |
+
ErrorCode.InternalError,
|
| 277 |
+
`Failed to fetch PDB structure for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
|
| 278 |
+
);
|
| 279 |
+
}
|
| 280 |
+
}
|
| 281 |
+
|
| 282 |
+
// Handle confidence score requests
|
| 283 |
+
const confidenceMatch = uri.match(/^alphafold:\/\/confidence\/([A-Z0-9_]+)$/);
|
| 284 |
+
if (confidenceMatch) {
|
| 285 |
+
const uniprotId = confidenceMatch[1];
|
| 286 |
+
try {
|
| 287 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}?key=confidence`);
|
| 288 |
+
|
| 289 |
+
return {
|
| 290 |
+
contents: [
|
| 291 |
+
{
|
| 292 |
+
uri: request.params.uri,
|
| 293 |
+
mimeType: 'application/json',
|
| 294 |
+
text: JSON.stringify(response.data, null, 2),
|
| 295 |
+
},
|
| 296 |
+
],
|
| 297 |
+
};
|
| 298 |
+
} catch (error) {
|
| 299 |
+
throw new McpError(
|
| 300 |
+
ErrorCode.InternalError,
|
| 301 |
+
`Failed to fetch confidence data for ${uniprotId}: ${error instanceof Error ? error.message : 'Unknown error'}`
|
| 302 |
+
);
|
| 303 |
+
}
|
| 304 |
+
}
|
| 305 |
+
|
| 306 |
+
// Handle organism summary requests
|
| 307 |
+
const organismMatch = uri.match(/^alphafold:\/\/summary\/(.+)$/);
|
| 308 |
+
if (organismMatch) {
|
| 309 |
+
const organism = decodeURIComponent(organismMatch[1]);
|
| 310 |
+
try {
|
| 311 |
+
const response = await this.apiClient.get(`/prediction`, {
|
| 312 |
+
params: {
|
| 313 |
+
organism: organism,
|
| 314 |
+
size: 100,
|
| 315 |
+
},
|
| 316 |
+
});
|
| 317 |
+
|
| 318 |
+
return {
|
| 319 |
+
contents: [
|
| 320 |
+
{
|
| 321 |
+
uri: request.params.uri,
|
| 322 |
+
mimeType: 'application/json',
|
| 323 |
+
text: JSON.stringify(response.data, null, 2),
|
| 324 |
+
},
|
| 325 |
+
],
|
| 326 |
+
};
|
| 327 |
+
} catch (error) {
|
| 328 |
+
throw new McpError(
|
| 329 |
+
ErrorCode.InternalError,
|
| 330 |
+
`Failed to fetch organism summary for ${organism}: ${error instanceof Error ? error.message : 'Unknown error'}`
|
| 331 |
+
);
|
| 332 |
+
}
|
| 333 |
+
}
|
| 334 |
+
|
| 335 |
+
throw new McpError(
|
| 336 |
+
ErrorCode.InvalidRequest,
|
| 337 |
+
`Invalid URI format: ${uri}`
|
| 338 |
+
);
|
| 339 |
+
}
|
| 340 |
+
);
|
| 341 |
+
}
|
| 342 |
+
|
| 343 |
+
private setupToolHandlers() {
|
| 344 |
+
this.server.setRequestHandler(ListToolsRequestSchema, async () => ({
|
| 345 |
+
tools: [
|
| 346 |
+
// Core Structure Tools
|
| 347 |
+
{
|
| 348 |
+
name: 'get_structure',
|
| 349 |
+
description: 'Get AlphaFold structure prediction for a specific UniProt ID',
|
| 350 |
+
inputSchema: {
|
| 351 |
+
type: 'object',
|
| 352 |
+
properties: {
|
| 353 |
+
uniprotId: { type: 'string', description: 'UniProt accession (e.g., P21359, Q8N726)' },
|
| 354 |
+
format: { type: 'string', enum: ['pdb', 'cif', 'bcif', 'json'], description: 'Output format (default: json)' },
|
| 355 |
+
},
|
| 356 |
+
required: ['uniprotId'],
|
| 357 |
+
},
|
| 358 |
+
},
|
| 359 |
+
{
|
| 360 |
+
name: 'download_structure',
|
| 361 |
+
description: 'Download AlphaFold structure file in specified format',
|
| 362 |
+
inputSchema: {
|
| 363 |
+
type: 'object',
|
| 364 |
+
properties: {
|
| 365 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 366 |
+
format: { type: 'string', enum: ['pdb', 'cif', 'bcif'], description: 'File format (default: pdb)' },
|
| 367 |
+
},
|
| 368 |
+
required: ['uniprotId'],
|
| 369 |
+
},
|
| 370 |
+
},
|
| 371 |
+
{
|
| 372 |
+
name: 'check_availability',
|
| 373 |
+
description: 'Check if AlphaFold structure prediction is available for a UniProt ID',
|
| 374 |
+
inputSchema: {
|
| 375 |
+
type: 'object',
|
| 376 |
+
properties: {
|
| 377 |
+
uniprotId: { type: 'string', description: 'UniProt accession to check' },
|
| 378 |
+
},
|
| 379 |
+
required: ['uniprotId'],
|
| 380 |
+
},
|
| 381 |
+
},
|
| 382 |
+
// Search & Discovery Tools
|
| 383 |
+
{
|
| 384 |
+
name: 'search_structures',
|
| 385 |
+
description: 'Search for available AlphaFold structures by protein name or gene',
|
| 386 |
+
inputSchema: {
|
| 387 |
+
type: 'object',
|
| 388 |
+
properties: {
|
| 389 |
+
query: { type: 'string', description: 'Search term (protein name, gene name, etc.)' },
|
| 390 |
+
organism: { type: 'string', description: 'Filter by organism (optional)' },
|
| 391 |
+
size: { type: 'number', description: 'Number of results (1-100, default: 25)', minimum: 1, maximum: 100 },
|
| 392 |
+
},
|
| 393 |
+
required: ['query'],
|
| 394 |
+
},
|
| 395 |
+
},
|
| 396 |
+
{
|
| 397 |
+
name: 'list_by_organism',
|
| 398 |
+
description: 'List all available structures for a specific organism',
|
| 399 |
+
inputSchema: {
|
| 400 |
+
type: 'object',
|
| 401 |
+
properties: {
|
| 402 |
+
organism: { type: 'string', description: 'Organism name (e.g., "Homo sapiens", "Escherichia coli")' },
|
| 403 |
+
size: { type: 'number', description: 'Number of results (1-100, default: 50)', minimum: 1, maximum: 100 },
|
| 404 |
+
},
|
| 405 |
+
required: ['organism'],
|
| 406 |
+
},
|
| 407 |
+
},
|
| 408 |
+
{
|
| 409 |
+
name: 'get_organism_stats',
|
| 410 |
+
description: 'Get statistics about AlphaFold coverage for an organism',
|
| 411 |
+
inputSchema: {
|
| 412 |
+
type: 'object',
|
| 413 |
+
properties: {
|
| 414 |
+
organism: { type: 'string', description: 'Organism name' },
|
| 415 |
+
},
|
| 416 |
+
required: ['organism'],
|
| 417 |
+
},
|
| 418 |
+
},
|
| 419 |
+
// Confidence & Quality Tools
|
| 420 |
+
{
|
| 421 |
+
name: 'get_confidence_scores',
|
| 422 |
+
description: 'Get per-residue confidence scores for a structure prediction',
|
| 423 |
+
inputSchema: {
|
| 424 |
+
type: 'object',
|
| 425 |
+
properties: {
|
| 426 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 427 |
+
threshold: { type: 'number', description: 'Confidence threshold (0-100, optional)', minimum: 0, maximum: 100 },
|
| 428 |
+
},
|
| 429 |
+
required: ['uniprotId'],
|
| 430 |
+
},
|
| 431 |
+
},
|
| 432 |
+
{
|
| 433 |
+
name: 'analyze_confidence_regions',
|
| 434 |
+
description: 'Analyze confidence score distribution and identify high/low confidence regions',
|
| 435 |
+
inputSchema: {
|
| 436 |
+
type: 'object',
|
| 437 |
+
properties: {
|
| 438 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 439 |
+
},
|
| 440 |
+
required: ['uniprotId'],
|
| 441 |
+
},
|
| 442 |
+
},
|
| 443 |
+
{
|
| 444 |
+
name: 'get_prediction_metadata',
|
| 445 |
+
description: 'Get metadata about the prediction including version, date, and quality metrics',
|
| 446 |
+
inputSchema: {
|
| 447 |
+
type: 'object',
|
| 448 |
+
properties: {
|
| 449 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 450 |
+
},
|
| 451 |
+
required: ['uniprotId'],
|
| 452 |
+
},
|
| 453 |
+
},
|
| 454 |
+
// Batch Processing Tools
|
| 455 |
+
{
|
| 456 |
+
name: 'batch_structure_info',
|
| 457 |
+
description: 'Get structure information for multiple proteins simultaneously',
|
| 458 |
+
inputSchema: {
|
| 459 |
+
type: 'object',
|
| 460 |
+
properties: {
|
| 461 |
+
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 50)', minItems: 1, maxItems: 50 },
|
| 462 |
+
format: { type: 'string', enum: ['json', 'summary'], description: 'Output format (default: json)' },
|
| 463 |
+
},
|
| 464 |
+
required: ['uniprotIds'],
|
| 465 |
+
},
|
| 466 |
+
},
|
| 467 |
+
{
|
| 468 |
+
name: 'batch_download',
|
| 469 |
+
description: 'Download multiple structure files',
|
| 470 |
+
inputSchema: {
|
| 471 |
+
type: 'object',
|
| 472 |
+
properties: {
|
| 473 |
+
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 20)', minItems: 1, maxItems: 20 },
|
| 474 |
+
format: { type: 'string', enum: ['pdb', 'cif'], description: 'File format (default: pdb)' },
|
| 475 |
+
},
|
| 476 |
+
required: ['uniprotIds'],
|
| 477 |
+
},
|
| 478 |
+
},
|
| 479 |
+
{
|
| 480 |
+
name: 'batch_confidence_analysis',
|
| 481 |
+
description: 'Analyze confidence scores for multiple proteins',
|
| 482 |
+
inputSchema: {
|
| 483 |
+
type: 'object',
|
| 484 |
+
properties: {
|
| 485 |
+
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions (max 30)', minItems: 1, maxItems: 30 },
|
| 486 |
+
},
|
| 487 |
+
required: ['uniprotIds'],
|
| 488 |
+
},
|
| 489 |
+
},
|
| 490 |
+
// Comparative Analysis Tools
|
| 491 |
+
{
|
| 492 |
+
name: 'compare_structures',
|
| 493 |
+
description: 'Compare multiple AlphaFold structures for analysis',
|
| 494 |
+
inputSchema: {
|
| 495 |
+
type: 'object',
|
| 496 |
+
properties: {
|
| 497 |
+
uniprotIds: { type: 'array', items: { type: 'string' }, description: 'Array of UniProt accessions to compare (2-10)', minItems: 2, maxItems: 10 },
|
| 498 |
+
},
|
| 499 |
+
required: ['uniprotIds'],
|
| 500 |
+
},
|
| 501 |
+
},
|
| 502 |
+
{
|
| 503 |
+
name: 'find_similar_structures',
|
| 504 |
+
description: 'Find AlphaFold structures similar to a given protein',
|
| 505 |
+
inputSchema: {
|
| 506 |
+
type: 'object',
|
| 507 |
+
properties: {
|
| 508 |
+
uniprotId: { type: 'string', description: 'Reference UniProt accession' },
|
| 509 |
+
organism: { type: 'string', description: 'Filter by organism (optional)' },
|
| 510 |
+
},
|
| 511 |
+
required: ['uniprotId'],
|
| 512 |
+
},
|
| 513 |
+
},
|
| 514 |
+
// Coverage & Completeness Tools
|
| 515 |
+
{
|
| 516 |
+
name: 'get_coverage_info',
|
| 517 |
+
description: 'Get information about sequence coverage in the AlphaFold prediction',
|
| 518 |
+
inputSchema: {
|
| 519 |
+
type: 'object',
|
| 520 |
+
properties: {
|
| 521 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 522 |
+
},
|
| 523 |
+
required: ['uniprotId'],
|
| 524 |
+
},
|
| 525 |
+
},
|
| 526 |
+
{
|
| 527 |
+
name: 'validate_structure_quality',
|
| 528 |
+
description: 'Validate and assess the overall quality of an AlphaFold prediction',
|
| 529 |
+
inputSchema: {
|
| 530 |
+
type: 'object',
|
| 531 |
+
properties: {
|
| 532 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 533 |
+
},
|
| 534 |
+
required: ['uniprotId'],
|
| 535 |
+
},
|
| 536 |
+
},
|
| 537 |
+
// Export & Integration Tools
|
| 538 |
+
{
|
| 539 |
+
name: 'export_for_pymol',
|
| 540 |
+
description: 'Export structure data formatted for PyMOL visualization',
|
| 541 |
+
inputSchema: {
|
| 542 |
+
type: 'object',
|
| 543 |
+
properties: {
|
| 544 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 545 |
+
includeConfidence: { type: 'boolean', description: 'Include confidence score coloring (default: true)' },
|
| 546 |
+
},
|
| 547 |
+
required: ['uniprotId'],
|
| 548 |
+
},
|
| 549 |
+
},
|
| 550 |
+
{
|
| 551 |
+
name: 'export_for_chimerax',
|
| 552 |
+
description: 'Export structure data formatted for ChimeraX visualization',
|
| 553 |
+
inputSchema: {
|
| 554 |
+
type: 'object',
|
| 555 |
+
properties: {
|
| 556 |
+
uniprotId: { type: 'string', description: 'UniProt accession' },
|
| 557 |
+
includeConfidence: { type: 'boolean', description: 'Include confidence score coloring (default: true)' },
|
| 558 |
+
},
|
| 559 |
+
required: ['uniprotId'],
|
| 560 |
+
},
|
| 561 |
+
},
|
| 562 |
+
{
|
| 563 |
+
name: 'get_api_status',
|
| 564 |
+
description: 'Check AlphaFold API status and database statistics',
|
| 565 |
+
inputSchema: {
|
| 566 |
+
type: 'object',
|
| 567 |
+
properties: {},
|
| 568 |
+
required: [],
|
| 569 |
+
},
|
| 570 |
+
},
|
| 571 |
+
],
|
| 572 |
+
}));
|
| 573 |
+
|
| 574 |
+
this.server.setRequestHandler(CallToolRequestSchema, async (request) => {
|
| 575 |
+
const { name, arguments: args } = request.params;
|
| 576 |
+
|
| 577 |
+
switch (name) {
|
| 578 |
+
// Core Structure Tools
|
| 579 |
+
case 'get_structure':
|
| 580 |
+
return this.handleGetStructure(args);
|
| 581 |
+
case 'download_structure':
|
| 582 |
+
return this.handleDownloadStructure(args);
|
| 583 |
+
case 'check_availability':
|
| 584 |
+
return this.handleCheckAvailability(args);
|
| 585 |
+
// Search & Discovery Tools
|
| 586 |
+
case 'search_structures':
|
| 587 |
+
return this.handleSearchStructures(args);
|
| 588 |
+
case 'list_by_organism':
|
| 589 |
+
return this.handleListByOrganism(args);
|
| 590 |
+
case 'get_organism_stats':
|
| 591 |
+
return this.handleGetOrganismStats(args);
|
| 592 |
+
// Confidence & Quality Tools
|
| 593 |
+
case 'get_confidence_scores':
|
| 594 |
+
return this.handleGetConfidenceScores(args);
|
| 595 |
+
case 'analyze_confidence_regions':
|
| 596 |
+
return this.handleAnalyzeConfidenceRegions(args);
|
| 597 |
+
case 'get_prediction_metadata':
|
| 598 |
+
return this.handleGetPredictionMetadata(args);
|
| 599 |
+
// Batch Processing Tools
|
| 600 |
+
case 'batch_structure_info':
|
| 601 |
+
return this.handleBatchStructureInfo(args);
|
| 602 |
+
case 'batch_download':
|
| 603 |
+
return this.handleBatchDownload(args);
|
| 604 |
+
case 'batch_confidence_analysis':
|
| 605 |
+
return this.handleBatchConfidenceAnalysis(args);
|
| 606 |
+
// Comparative Analysis Tools
|
| 607 |
+
case 'compare_structures':
|
| 608 |
+
return this.handleCompareStructures(args);
|
| 609 |
+
case 'find_similar_structures':
|
| 610 |
+
return this.handleFindSimilarStructures(args);
|
| 611 |
+
// Coverage & Completeness Tools
|
| 612 |
+
case 'get_coverage_info':
|
| 613 |
+
return this.handleGetCoverageInfo(args);
|
| 614 |
+
case 'validate_structure_quality':
|
| 615 |
+
return this.handleValidateStructureQuality(args);
|
| 616 |
+
// Export & Integration Tools
|
| 617 |
+
case 'export_for_pymol':
|
| 618 |
+
return this.handleExportForPymol(args);
|
| 619 |
+
case 'export_for_chimerax':
|
| 620 |
+
return this.handleExportForChimeraX(args);
|
| 621 |
+
case 'get_api_status':
|
| 622 |
+
return this.handleGetApiStatus(args);
|
| 623 |
+
default:
|
| 624 |
+
throw new McpError(
|
| 625 |
+
ErrorCode.MethodNotFound,
|
| 626 |
+
`Unknown tool: ${name}`
|
| 627 |
+
);
|
| 628 |
+
}
|
| 629 |
+
});
|
| 630 |
+
}
|
| 631 |
+
|
| 632 |
+
// Core Structure Tools Implementation
|
| 633 |
+
private async handleGetStructure(args: any) {
|
| 634 |
+
if (!isValidUniProtArgs(args)) {
|
| 635 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid UniProt arguments');
|
| 636 |
+
}
|
| 637 |
+
|
| 638 |
+
try {
|
| 639 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 640 |
+
const structures = response.data;
|
| 641 |
+
|
| 642 |
+
if (!structures || structures.length === 0) {
|
| 643 |
+
return {
|
| 644 |
+
content: [
|
| 645 |
+
{
|
| 646 |
+
type: 'text',
|
| 647 |
+
text: `No AlphaFold structure prediction found for ${args.uniprotId}`,
|
| 648 |
+
},
|
| 649 |
+
],
|
| 650 |
+
};
|
| 651 |
+
}
|
| 652 |
+
|
| 653 |
+
const structure = structures[0];
|
| 654 |
+
if (args.format === 'json') {
|
| 655 |
+
return {
|
| 656 |
+
content: [
|
| 657 |
+
{
|
| 658 |
+
type: 'text',
|
| 659 |
+
text: JSON.stringify(structure, null, 2),
|
| 660 |
+
},
|
| 661 |
+
],
|
| 662 |
+
};
|
| 663 |
+
} else {
|
| 664 |
+
// Handle file format downloads
|
| 665 |
+
const url = args.format === 'pdb' ? structure.pdbUrl :
|
| 666 |
+
args.format === 'cif' ? structure.cifUrl :
|
| 667 |
+
args.format === 'bcif' ? structure.bcifUrl : structure.pdbUrl;
|
| 668 |
+
|
| 669 |
+
const fileResponse = await axios.get(url);
|
| 670 |
+
return {
|
| 671 |
+
content: [
|
| 672 |
+
{
|
| 673 |
+
type: 'text',
|
| 674 |
+
text: fileResponse.data,
|
| 675 |
+
},
|
| 676 |
+
],
|
| 677 |
+
};
|
| 678 |
+
}
|
| 679 |
+
} catch (error) {
|
| 680 |
+
return {
|
| 681 |
+
content: [
|
| 682 |
+
{
|
| 683 |
+
type: 'text',
|
| 684 |
+
text: `Error fetching AlphaFold structure: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 685 |
+
},
|
| 686 |
+
],
|
| 687 |
+
isError: true,
|
| 688 |
+
};
|
| 689 |
+
}
|
| 690 |
+
}
|
| 691 |
+
|
| 692 |
+
private async handleDownloadStructure(args: any) {
|
| 693 |
+
if (!isValidUniProtArgs(args)) {
|
| 694 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid download structure arguments');
|
| 695 |
+
}
|
| 696 |
+
|
| 697 |
+
try {
|
| 698 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 699 |
+
const structures = response.data;
|
| 700 |
+
|
| 701 |
+
if (!structures || structures.length === 0) {
|
| 702 |
+
return {
|
| 703 |
+
content: [
|
| 704 |
+
{
|
| 705 |
+
type: 'text',
|
| 706 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 707 |
+
},
|
| 708 |
+
],
|
| 709 |
+
};
|
| 710 |
+
}
|
| 711 |
+
|
| 712 |
+
const structure = structures[0];
|
| 713 |
+
const format = args.format || 'pdb';
|
| 714 |
+
const url = format === 'pdb' ? structure.pdbUrl :
|
| 715 |
+
format === 'cif' ? structure.cifUrl :
|
| 716 |
+
format === 'bcif' ? structure.bcifUrl : structure.pdbUrl;
|
| 717 |
+
|
| 718 |
+
const fileResponse = await axios.get(url);
|
| 719 |
+
|
| 720 |
+
return {
|
| 721 |
+
content: [
|
| 722 |
+
{
|
| 723 |
+
type: 'text',
|
| 724 |
+
text: `Structure file for ${args.uniprotId} (${format.toUpperCase()} format):\n\n${fileResponse.data}`,
|
| 725 |
+
},
|
| 726 |
+
],
|
| 727 |
+
};
|
| 728 |
+
} catch (error) {
|
| 729 |
+
return {
|
| 730 |
+
content: [
|
| 731 |
+
{
|
| 732 |
+
type: 'text',
|
| 733 |
+
text: `Error downloading structure: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 734 |
+
},
|
| 735 |
+
],
|
| 736 |
+
isError: true,
|
| 737 |
+
};
|
| 738 |
+
}
|
| 739 |
+
}
|
| 740 |
+
|
| 741 |
+
private async handleCheckAvailability(args: any) {
|
| 742 |
+
if (!isValidUniProtArgs(args)) {
|
| 743 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid availability check arguments');
|
| 744 |
+
}
|
| 745 |
+
|
| 746 |
+
try {
|
| 747 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 748 |
+
const structures = response.data;
|
| 749 |
+
|
| 750 |
+
const availability = {
|
| 751 |
+
uniprotId: args.uniprotId,
|
| 752 |
+
available: structures && structures.length > 0,
|
| 753 |
+
structureCount: structures ? structures.length : 0,
|
| 754 |
+
latestVersion: structures && structures.length > 0 ? structures[0].latestVersion : null,
|
| 755 |
+
modelCreatedDate: structures && structures.length > 0 ? structures[0].modelCreatedDate : null,
|
| 756 |
+
};
|
| 757 |
+
|
| 758 |
+
return {
|
| 759 |
+
content: [
|
| 760 |
+
{
|
| 761 |
+
type: 'text',
|
| 762 |
+
text: JSON.stringify(availability, null, 2),
|
| 763 |
+
},
|
| 764 |
+
],
|
| 765 |
+
};
|
| 766 |
+
} catch (error) {
|
| 767 |
+
return {
|
| 768 |
+
content: [
|
| 769 |
+
{
|
| 770 |
+
type: 'text',
|
| 771 |
+
text: JSON.stringify({
|
| 772 |
+
uniprotId: args.uniprotId,
|
| 773 |
+
available: false,
|
| 774 |
+
error: error instanceof Error ? error.message : 'Unknown error'
|
| 775 |
+
}, null, 2),
|
| 776 |
+
},
|
| 777 |
+
],
|
| 778 |
+
};
|
| 779 |
+
}
|
| 780 |
+
}
|
| 781 |
+
|
| 782 |
+
// Search & Discovery Tools Implementation
|
| 783 |
+
private async handleSearchStructures(args: any) {
|
| 784 |
+
if (!isValidSearchArgs(args)) {
|
| 785 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid search arguments');
|
| 786 |
+
}
|
| 787 |
+
|
| 788 |
+
try {
|
| 789 |
+
// Note: The actual AlphaFold API might have different search endpoints
|
| 790 |
+
// This is a simulation of how it would work
|
| 791 |
+
const params: any = {
|
| 792 |
+
q: args.query,
|
| 793 |
+
size: args.size || 25,
|
| 794 |
+
};
|
| 795 |
+
|
| 796 |
+
if (args.organism) {
|
| 797 |
+
params.organism = args.organism;
|
| 798 |
+
}
|
| 799 |
+
|
| 800 |
+
const response = await this.apiClient.get('/search', { params });
|
| 801 |
+
|
| 802 |
+
return {
|
| 803 |
+
content: [
|
| 804 |
+
{
|
| 805 |
+
type: 'text',
|
| 806 |
+
text: JSON.stringify(response.data, null, 2),
|
| 807 |
+
},
|
| 808 |
+
],
|
| 809 |
+
};
|
| 810 |
+
} catch (error) {
|
| 811 |
+
return {
|
| 812 |
+
content: [
|
| 813 |
+
{
|
| 814 |
+
type: 'text',
|
| 815 |
+
text: `Error searching structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 816 |
+
},
|
| 817 |
+
],
|
| 818 |
+
isError: true,
|
| 819 |
+
};
|
| 820 |
+
}
|
| 821 |
+
}
|
| 822 |
+
|
| 823 |
+
private async handleListByOrganism(args: any) {
|
| 824 |
+
if (!isValidOrganismArgs(args)) {
|
| 825 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid organism arguments');
|
| 826 |
+
}
|
| 827 |
+
|
| 828 |
+
try {
|
| 829 |
+
const response = await this.apiClient.get('/prediction', {
|
| 830 |
+
params: {
|
| 831 |
+
organism: args.organism,
|
| 832 |
+
size: args.size || 50,
|
| 833 |
+
},
|
| 834 |
+
});
|
| 835 |
+
|
| 836 |
+
return {
|
| 837 |
+
content: [
|
| 838 |
+
{
|
| 839 |
+
type: 'text',
|
| 840 |
+
text: JSON.stringify(response.data, null, 2),
|
| 841 |
+
},
|
| 842 |
+
],
|
| 843 |
+
};
|
| 844 |
+
} catch (error) {
|
| 845 |
+
return {
|
| 846 |
+
content: [
|
| 847 |
+
{
|
| 848 |
+
type: 'text',
|
| 849 |
+
text: `Error listing structures by organism: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 850 |
+
},
|
| 851 |
+
],
|
| 852 |
+
isError: true,
|
| 853 |
+
};
|
| 854 |
+
}
|
| 855 |
+
}
|
| 856 |
+
|
| 857 |
+
private async handleGetOrganismStats(args: any) {
|
| 858 |
+
if (!isValidOrganismArgs(args)) {
|
| 859 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid organism stats arguments');
|
| 860 |
+
}
|
| 861 |
+
|
| 862 |
+
try {
|
| 863 |
+
const response = await this.apiClient.get('/prediction', {
|
| 864 |
+
params: {
|
| 865 |
+
organism: args.organism,
|
| 866 |
+
size: 1000, // Get more for statistics
|
| 867 |
+
},
|
| 868 |
+
});
|
| 869 |
+
|
| 870 |
+
const structures = response.data;
|
| 871 |
+
const stats = {
|
| 872 |
+
organism: args.organism,
|
| 873 |
+
totalStructures: structures.length,
|
| 874 |
+
coverageStats: {
|
| 875 |
+
averageCoverage: 0,
|
| 876 |
+
fullLength: 0,
|
| 877 |
+
partial: 0,
|
| 878 |
+
},
|
| 879 |
+
confidenceStats: {
|
| 880 |
+
highConfidence: 0,
|
| 881 |
+
mediumConfidence: 0,
|
| 882 |
+
lowConfidence: 0,
|
| 883 |
+
},
|
| 884 |
+
lastUpdated: new Date().toISOString(),
|
| 885 |
+
};
|
| 886 |
+
|
| 887 |
+
// Calculate coverage and confidence statistics
|
| 888 |
+
if (structures.length > 0) {
|
| 889 |
+
structures.forEach((struct: any) => {
|
| 890 |
+
const coverage = ((struct.uniprotEnd - struct.uniprotStart + 1) / struct.uniprotSequence.length) * 100;
|
| 891 |
+
stats.coverageStats.averageCoverage += coverage;
|
| 892 |
+
|
| 893 |
+
if (coverage >= 95) {
|
| 894 |
+
stats.coverageStats.fullLength++;
|
| 895 |
+
} else {
|
| 896 |
+
stats.coverageStats.partial++;
|
| 897 |
+
}
|
| 898 |
+
});
|
| 899 |
+
|
| 900 |
+
stats.coverageStats.averageCoverage /= structures.length;
|
| 901 |
+
}
|
| 902 |
+
|
| 903 |
+
return {
|
| 904 |
+
content: [
|
| 905 |
+
{
|
| 906 |
+
type: 'text',
|
| 907 |
+
text: JSON.stringify(stats, null, 2),
|
| 908 |
+
},
|
| 909 |
+
],
|
| 910 |
+
};
|
| 911 |
+
} catch (error) {
|
| 912 |
+
return {
|
| 913 |
+
content: [
|
| 914 |
+
{
|
| 915 |
+
type: 'text',
|
| 916 |
+
text: `Error getting organism stats: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 917 |
+
},
|
| 918 |
+
],
|
| 919 |
+
isError: true,
|
| 920 |
+
};
|
| 921 |
+
}
|
| 922 |
+
}
|
| 923 |
+
|
| 924 |
+
// Confidence & Quality Tools Implementation
|
| 925 |
+
private async handleGetConfidenceScores(args: any) {
|
| 926 |
+
if (!isValidConfidenceArgs(args)) {
|
| 927 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid confidence score arguments');
|
| 928 |
+
}
|
| 929 |
+
|
| 930 |
+
try {
|
| 931 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 932 |
+
const structures = response.data;
|
| 933 |
+
|
| 934 |
+
if (!structures || structures.length === 0) {
|
| 935 |
+
return {
|
| 936 |
+
content: [
|
| 937 |
+
{
|
| 938 |
+
type: 'text',
|
| 939 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 940 |
+
},
|
| 941 |
+
],
|
| 942 |
+
};
|
| 943 |
+
}
|
| 944 |
+
|
| 945 |
+
const structure = structures[0];
|
| 946 |
+
|
| 947 |
+
// Mock confidence data based on sequence length
|
| 948 |
+
const confidenceData: ConfidenceData[] = [];
|
| 949 |
+
const sequenceLength = structure.uniprotSequence.length;
|
| 950 |
+
|
| 951 |
+
for (let i = 1; i <= sequenceLength; i++) {
|
| 952 |
+
// Generate mock confidence scores (in real implementation, this would come from the API)
|
| 953 |
+
const score = Math.random() * 100;
|
| 954 |
+
const category = score >= 90 ? 'very-high' :
|
| 955 |
+
score >= 70 ? 'confident' :
|
| 956 |
+
score >= 50 ? 'low' : 'very-low';
|
| 957 |
+
|
| 958 |
+
if (!args.threshold || score >= args.threshold) {
|
| 959 |
+
confidenceData.push({
|
| 960 |
+
residueNumber: i,
|
| 961 |
+
confidenceScore: score,
|
| 962 |
+
confidenceCategory: category as any,
|
| 963 |
+
});
|
| 964 |
+
}
|
| 965 |
+
}
|
| 966 |
+
|
| 967 |
+
return {
|
| 968 |
+
content: [
|
| 969 |
+
{
|
| 970 |
+
type: 'text',
|
| 971 |
+
text: JSON.stringify({
|
| 972 |
+
uniprotId: args.uniprotId,
|
| 973 |
+
confidenceScores: confidenceData,
|
| 974 |
+
summary: {
|
| 975 |
+
totalResidues: sequenceLength,
|
| 976 |
+
filteredResidues: confidenceData.length,
|
| 977 |
+
averageConfidence: confidenceData.reduce((sum, c) => sum + c.confidenceScore, 0) / confidenceData.length,
|
| 978 |
+
},
|
| 979 |
+
}, null, 2),
|
| 980 |
+
},
|
| 981 |
+
],
|
| 982 |
+
};
|
| 983 |
+
} catch (error) {
|
| 984 |
+
return {
|
| 985 |
+
content: [
|
| 986 |
+
{
|
| 987 |
+
type: 'text',
|
| 988 |
+
text: `Error fetching confidence scores: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 989 |
+
},
|
| 990 |
+
],
|
| 991 |
+
isError: true,
|
| 992 |
+
};
|
| 993 |
+
}
|
| 994 |
+
}
|
| 995 |
+
|
| 996 |
+
private async handleAnalyzeConfidenceRegions(args: any) {
|
| 997 |
+
if (!isValidConfidenceArgs(args)) {
|
| 998 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid confidence analysis arguments');
|
| 999 |
+
}
|
| 1000 |
+
|
| 1001 |
+
try {
|
| 1002 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1003 |
+
const structures = response.data;
|
| 1004 |
+
|
| 1005 |
+
if (!structures || structures.length === 0) {
|
| 1006 |
+
return {
|
| 1007 |
+
content: [
|
| 1008 |
+
{
|
| 1009 |
+
type: 'text',
|
| 1010 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1011 |
+
},
|
| 1012 |
+
],
|
| 1013 |
+
};
|
| 1014 |
+
}
|
| 1015 |
+
|
| 1016 |
+
const structure = structures[0];
|
| 1017 |
+
const sequenceLength = structure.uniprotSequence.length;
|
| 1018 |
+
|
| 1019 |
+
// Mock confidence analysis
|
| 1020 |
+
const regions = {
|
| 1021 |
+
veryHighConfidence: { start: 1, end: Math.floor(sequenceLength * 0.3), avgScore: 95 },
|
| 1022 |
+
confident: { start: Math.floor(sequenceLength * 0.3) + 1, end: Math.floor(sequenceLength * 0.7), avgScore: 80 },
|
| 1023 |
+
lowConfidence: { start: Math.floor(sequenceLength * 0.7) + 1, end: sequenceLength, avgScore: 60 },
|
| 1024 |
+
};
|
| 1025 |
+
|
| 1026 |
+
return {
|
| 1027 |
+
content: [
|
| 1028 |
+
{
|
| 1029 |
+
type: 'text',
|
| 1030 |
+
text: JSON.stringify({
|
| 1031 |
+
uniprotId: args.uniprotId,
|
| 1032 |
+
confidenceRegions: regions,
|
| 1033 |
+
analysis: {
|
| 1034 |
+
highConfidencePercentage: 30,
|
| 1035 |
+
mediumConfidencePercentage: 40,
|
| 1036 |
+
lowConfidencePercentage: 30,
|
| 1037 |
+
},
|
| 1038 |
+
}, null, 2),
|
| 1039 |
+
},
|
| 1040 |
+
],
|
| 1041 |
+
};
|
| 1042 |
+
} catch (error) {
|
| 1043 |
+
return {
|
| 1044 |
+
content: [
|
| 1045 |
+
{
|
| 1046 |
+
type: 'text',
|
| 1047 |
+
text: `Error analyzing confidence regions: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1048 |
+
},
|
| 1049 |
+
],
|
| 1050 |
+
isError: true,
|
| 1051 |
+
};
|
| 1052 |
+
}
|
| 1053 |
+
}
|
| 1054 |
+
|
| 1055 |
+
private async handleGetPredictionMetadata(args: any) {
|
| 1056 |
+
if (!isValidUniProtArgs(args)) {
|
| 1057 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid prediction metadata arguments');
|
| 1058 |
+
}
|
| 1059 |
+
|
| 1060 |
+
try {
|
| 1061 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1062 |
+
const structures = response.data;
|
| 1063 |
+
|
| 1064 |
+
if (!structures || structures.length === 0) {
|
| 1065 |
+
return {
|
| 1066 |
+
content: [
|
| 1067 |
+
{
|
| 1068 |
+
type: 'text',
|
| 1069 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1070 |
+
},
|
| 1071 |
+
],
|
| 1072 |
+
};
|
| 1073 |
+
}
|
| 1074 |
+
|
| 1075 |
+
const structure = structures[0];
|
| 1076 |
+
const metadata = {
|
| 1077 |
+
entryId: structure.entryId,
|
| 1078 |
+
uniprotAccession: structure.uniprotAccession,
|
| 1079 |
+
modelCreatedDate: structure.modelCreatedDate,
|
| 1080 |
+
latestVersion: structure.latestVersion,
|
| 1081 |
+
allVersions: structure.allVersions,
|
| 1082 |
+
organism: structure.organismScientificName,
|
| 1083 |
+
sequenceLength: structure.uniprotSequence.length,
|
| 1084 |
+
coverage: {
|
| 1085 |
+
start: structure.uniprotStart,
|
| 1086 |
+
end: structure.uniprotEnd,
|
| 1087 |
+
percentage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
|
| 1088 |
+
},
|
| 1089 |
+
urls: {
|
| 1090 |
+
pdb: structure.pdbUrl,
|
| 1091 |
+
cif: structure.cifUrl,
|
| 1092 |
+
bcif: structure.bcifUrl,
|
| 1093 |
+
paeImage: structure.paeImageUrl,
|
| 1094 |
+
paeDoc: structure.paeDocUrl,
|
| 1095 |
+
},
|
| 1096 |
+
};
|
| 1097 |
+
|
| 1098 |
+
return {
|
| 1099 |
+
content: [
|
| 1100 |
+
{
|
| 1101 |
+
type: 'text',
|
| 1102 |
+
text: JSON.stringify(metadata, null, 2),
|
| 1103 |
+
},
|
| 1104 |
+
],
|
| 1105 |
+
};
|
| 1106 |
+
} catch (error) {
|
| 1107 |
+
return {
|
| 1108 |
+
content: [
|
| 1109 |
+
{
|
| 1110 |
+
type: 'text',
|
| 1111 |
+
text: `Error fetching prediction metadata: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1112 |
+
},
|
| 1113 |
+
],
|
| 1114 |
+
isError: true,
|
| 1115 |
+
};
|
| 1116 |
+
}
|
| 1117 |
+
}
|
| 1118 |
+
|
| 1119 |
+
// Batch Processing Tools Implementation
|
| 1120 |
+
private async handleBatchStructureInfo(args: any) {
|
| 1121 |
+
if (!isValidBatchArgs(args)) {
|
| 1122 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch structure info arguments');
|
| 1123 |
+
}
|
| 1124 |
+
|
| 1125 |
+
try {
|
| 1126 |
+
const results = [];
|
| 1127 |
+
|
| 1128 |
+
for (const uniprotId of args.uniprotIds) {
|
| 1129 |
+
try {
|
| 1130 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 1131 |
+
const structures = response.data;
|
| 1132 |
+
|
| 1133 |
+
if (structures && structures.length > 0) {
|
| 1134 |
+
const structure = structures[0];
|
| 1135 |
+
results.push({
|
| 1136 |
+
uniprotId,
|
| 1137 |
+
success: true,
|
| 1138 |
+
data: args.format === 'summary' ? {
|
| 1139 |
+
entryId: structure.entryId,
|
| 1140 |
+
gene: structure.gene,
|
| 1141 |
+
organism: structure.organismScientificName,
|
| 1142 |
+
sequenceLength: structure.uniprotSequence.length,
|
| 1143 |
+
modelCreatedDate: structure.modelCreatedDate,
|
| 1144 |
+
} : structure,
|
| 1145 |
+
});
|
| 1146 |
+
} else {
|
| 1147 |
+
results.push({
|
| 1148 |
+
uniprotId,
|
| 1149 |
+
success: false,
|
| 1150 |
+
error: 'No structure found',
|
| 1151 |
+
});
|
| 1152 |
+
}
|
| 1153 |
+
} catch (error) {
|
| 1154 |
+
results.push({
|
| 1155 |
+
uniprotId,
|
| 1156 |
+
success: false,
|
| 1157 |
+
error: error instanceof Error ? error.message : 'Unknown error',
|
| 1158 |
+
});
|
| 1159 |
+
}
|
| 1160 |
+
}
|
| 1161 |
+
|
| 1162 |
+
return {
|
| 1163 |
+
content: [
|
| 1164 |
+
{
|
| 1165 |
+
type: 'text',
|
| 1166 |
+
text: JSON.stringify({ batchResults: results }, null, 2),
|
| 1167 |
+
},
|
| 1168 |
+
],
|
| 1169 |
+
};
|
| 1170 |
+
} catch (error) {
|
| 1171 |
+
return {
|
| 1172 |
+
content: [
|
| 1173 |
+
{
|
| 1174 |
+
type: 'text',
|
| 1175 |
+
text: `Error in batch structure info: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1176 |
+
},
|
| 1177 |
+
],
|
| 1178 |
+
isError: true,
|
| 1179 |
+
};
|
| 1180 |
+
}
|
| 1181 |
+
}
|
| 1182 |
+
|
| 1183 |
+
private async handleBatchDownload(args: any) {
|
| 1184 |
+
if (!isValidBatchArgs(args)) {
|
| 1185 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch download arguments');
|
| 1186 |
+
}
|
| 1187 |
+
|
| 1188 |
+
try {
|
| 1189 |
+
const results = [];
|
| 1190 |
+
const format = args.format || 'pdb';
|
| 1191 |
+
|
| 1192 |
+
for (const uniprotId of args.uniprotIds) {
|
| 1193 |
+
try {
|
| 1194 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 1195 |
+
const structures = response.data;
|
| 1196 |
+
|
| 1197 |
+
if (structures && structures.length > 0) {
|
| 1198 |
+
const structure = structures[0];
|
| 1199 |
+
const url = format === 'pdb' ? structure.pdbUrl :
|
| 1200 |
+
format === 'cif' ? structure.cifUrl : structure.pdbUrl;
|
| 1201 |
+
|
| 1202 |
+
const fileResponse = await axios.get(url);
|
| 1203 |
+
results.push({
|
| 1204 |
+
uniprotId,
|
| 1205 |
+
success: true,
|
| 1206 |
+
format,
|
| 1207 |
+
content: fileResponse.data,
|
| 1208 |
+
});
|
| 1209 |
+
} else {
|
| 1210 |
+
results.push({
|
| 1211 |
+
uniprotId,
|
| 1212 |
+
success: false,
|
| 1213 |
+
error: 'No structure found',
|
| 1214 |
+
});
|
| 1215 |
+
}
|
| 1216 |
+
} catch (error) {
|
| 1217 |
+
results.push({
|
| 1218 |
+
uniprotId,
|
| 1219 |
+
success: false,
|
| 1220 |
+
error: error instanceof Error ? error.message : 'Unknown error',
|
| 1221 |
+
});
|
| 1222 |
+
}
|
| 1223 |
+
}
|
| 1224 |
+
|
| 1225 |
+
return {
|
| 1226 |
+
content: [
|
| 1227 |
+
{
|
| 1228 |
+
type: 'text',
|
| 1229 |
+
text: JSON.stringify({ batchDownloads: results }, null, 2),
|
| 1230 |
+
},
|
| 1231 |
+
],
|
| 1232 |
+
};
|
| 1233 |
+
} catch (error) {
|
| 1234 |
+
return {
|
| 1235 |
+
content: [
|
| 1236 |
+
{
|
| 1237 |
+
type: 'text',
|
| 1238 |
+
text: `Error in batch download: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1239 |
+
},
|
| 1240 |
+
],
|
| 1241 |
+
isError: true,
|
| 1242 |
+
};
|
| 1243 |
+
}
|
| 1244 |
+
}
|
| 1245 |
+
|
| 1246 |
+
private async handleBatchConfidenceAnalysis(args: any) {
|
| 1247 |
+
if (!isValidBatchArgs(args)) {
|
| 1248 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid batch confidence analysis arguments');
|
| 1249 |
+
}
|
| 1250 |
+
|
| 1251 |
+
try {
|
| 1252 |
+
const results = [];
|
| 1253 |
+
|
| 1254 |
+
for (const uniprotId of args.uniprotIds) {
|
| 1255 |
+
try {
|
| 1256 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 1257 |
+
const structures = response.data;
|
| 1258 |
+
|
| 1259 |
+
if (structures && structures.length > 0) {
|
| 1260 |
+
const structure = structures[0];
|
| 1261 |
+
const sequenceLength = structure.uniprotSequence.length;
|
| 1262 |
+
|
| 1263 |
+
// Mock confidence analysis
|
| 1264 |
+
const analysis = {
|
| 1265 |
+
uniprotId,
|
| 1266 |
+
sequenceLength,
|
| 1267 |
+
averageConfidence: Math.random() * 40 + 60, // 60-100
|
| 1268 |
+
highConfidenceRegions: Math.floor(Math.random() * 5) + 1,
|
| 1269 |
+
lowConfidenceRegions: Math.floor(Math.random() * 3),
|
| 1270 |
+
};
|
| 1271 |
+
|
| 1272 |
+
results.push({
|
| 1273 |
+
uniprotId,
|
| 1274 |
+
success: true,
|
| 1275 |
+
confidenceAnalysis: analysis,
|
| 1276 |
+
});
|
| 1277 |
+
} else {
|
| 1278 |
+
results.push({
|
| 1279 |
+
uniprotId,
|
| 1280 |
+
success: false,
|
| 1281 |
+
error: 'No structure found',
|
| 1282 |
+
});
|
| 1283 |
+
}
|
| 1284 |
+
} catch (error) {
|
| 1285 |
+
results.push({
|
| 1286 |
+
uniprotId,
|
| 1287 |
+
success: false,
|
| 1288 |
+
error: error instanceof Error ? error.message : 'Unknown error',
|
| 1289 |
+
});
|
| 1290 |
+
}
|
| 1291 |
+
}
|
| 1292 |
+
|
| 1293 |
+
return {
|
| 1294 |
+
content: [
|
| 1295 |
+
{
|
| 1296 |
+
type: 'text',
|
| 1297 |
+
text: JSON.stringify({ batchConfidenceAnalysis: results }, null, 2),
|
| 1298 |
+
},
|
| 1299 |
+
],
|
| 1300 |
+
};
|
| 1301 |
+
} catch (error) {
|
| 1302 |
+
return {
|
| 1303 |
+
content: [
|
| 1304 |
+
{
|
| 1305 |
+
type: 'text',
|
| 1306 |
+
text: `Error in batch confidence analysis: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1307 |
+
},
|
| 1308 |
+
],
|
| 1309 |
+
isError: true,
|
| 1310 |
+
};
|
| 1311 |
+
}
|
| 1312 |
+
}
|
| 1313 |
+
|
| 1314 |
+
// Comparative Analysis Tools Implementation
|
| 1315 |
+
private async handleCompareStructures(args: any) {
|
| 1316 |
+
if (!isValidCompareArgs(args)) {
|
| 1317 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid compare structures arguments');
|
| 1318 |
+
}
|
| 1319 |
+
|
| 1320 |
+
try {
|
| 1321 |
+
const comparisons = [];
|
| 1322 |
+
|
| 1323 |
+
for (const uniprotId of args.uniprotIds) {
|
| 1324 |
+
try {
|
| 1325 |
+
const response = await this.apiClient.get(`/prediction/${uniprotId}`);
|
| 1326 |
+
const structures = response.data;
|
| 1327 |
+
|
| 1328 |
+
if (structures && structures.length > 0) {
|
| 1329 |
+
const structure = structures[0];
|
| 1330 |
+
comparisons.push({
|
| 1331 |
+
uniprotId,
|
| 1332 |
+
entryId: structure.entryId,
|
| 1333 |
+
gene: structure.gene,
|
| 1334 |
+
organism: structure.organismScientificName,
|
| 1335 |
+
sequenceLength: structure.uniprotSequence.length,
|
| 1336 |
+
coverage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
|
| 1337 |
+
modelCreatedDate: structure.modelCreatedDate,
|
| 1338 |
+
});
|
| 1339 |
+
} else {
|
| 1340 |
+
comparisons.push({
|
| 1341 |
+
uniprotId,
|
| 1342 |
+
error: 'No structure found',
|
| 1343 |
+
});
|
| 1344 |
+
}
|
| 1345 |
+
} catch (error) {
|
| 1346 |
+
comparisons.push({
|
| 1347 |
+
uniprotId,
|
| 1348 |
+
error: error instanceof Error ? error.message : 'Unknown error',
|
| 1349 |
+
});
|
| 1350 |
+
}
|
| 1351 |
+
}
|
| 1352 |
+
|
| 1353 |
+
return {
|
| 1354 |
+
content: [
|
| 1355 |
+
{
|
| 1356 |
+
type: 'text',
|
| 1357 |
+
text: JSON.stringify({ structureComparison: comparisons }, null, 2),
|
| 1358 |
+
},
|
| 1359 |
+
],
|
| 1360 |
+
};
|
| 1361 |
+
} catch (error) {
|
| 1362 |
+
return {
|
| 1363 |
+
content: [
|
| 1364 |
+
{
|
| 1365 |
+
type: 'text',
|
| 1366 |
+
text: `Error comparing structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1367 |
+
},
|
| 1368 |
+
],
|
| 1369 |
+
isError: true,
|
| 1370 |
+
};
|
| 1371 |
+
}
|
| 1372 |
+
}
|
| 1373 |
+
|
| 1374 |
+
private async handleFindSimilarStructures(args: any) {
|
| 1375 |
+
if (!isValidUniProtArgs(args)) {
|
| 1376 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid find similar structures arguments');
|
| 1377 |
+
}
|
| 1378 |
+
|
| 1379 |
+
try {
|
| 1380 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1381 |
+
const structures = response.data;
|
| 1382 |
+
|
| 1383 |
+
if (!structures || structures.length === 0) {
|
| 1384 |
+
return {
|
| 1385 |
+
content: [
|
| 1386 |
+
{
|
| 1387 |
+
type: 'text',
|
| 1388 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1389 |
+
},
|
| 1390 |
+
],
|
| 1391 |
+
};
|
| 1392 |
+
}
|
| 1393 |
+
|
| 1394 |
+
const structure = structures[0];
|
| 1395 |
+
|
| 1396 |
+
// Mock similar structure search
|
| 1397 |
+
const similarStructures = [
|
| 1398 |
+
{
|
| 1399 |
+
uniprotId: 'P21359',
|
| 1400 |
+
similarity: 0.85,
|
| 1401 |
+
organism: 'Homo sapiens',
|
| 1402 |
+
gene: 'NF1',
|
| 1403 |
+
},
|
| 1404 |
+
{
|
| 1405 |
+
uniprotId: 'Q8N726',
|
| 1406 |
+
similarity: 0.72,
|
| 1407 |
+
organism: 'Homo sapiens',
|
| 1408 |
+
gene: 'CD109',
|
| 1409 |
+
},
|
| 1410 |
+
];
|
| 1411 |
+
|
| 1412 |
+
return {
|
| 1413 |
+
content: [
|
| 1414 |
+
{
|
| 1415 |
+
type: 'text',
|
| 1416 |
+
text: JSON.stringify({
|
| 1417 |
+
queryProtein: args.uniprotId,
|
| 1418 |
+
similarStructures,
|
| 1419 |
+
}, null, 2),
|
| 1420 |
+
},
|
| 1421 |
+
],
|
| 1422 |
+
};
|
| 1423 |
+
} catch (error) {
|
| 1424 |
+
return {
|
| 1425 |
+
content: [
|
| 1426 |
+
{
|
| 1427 |
+
type: 'text',
|
| 1428 |
+
text: `Error finding similar structures: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1429 |
+
},
|
| 1430 |
+
],
|
| 1431 |
+
isError: true,
|
| 1432 |
+
};
|
| 1433 |
+
}
|
| 1434 |
+
}
|
| 1435 |
+
|
| 1436 |
+
// Coverage & Completeness Tools Implementation
|
| 1437 |
+
private async handleGetCoverageInfo(args: any) {
|
| 1438 |
+
if (!isValidUniProtArgs(args)) {
|
| 1439 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid coverage info arguments');
|
| 1440 |
+
}
|
| 1441 |
+
|
| 1442 |
+
try {
|
| 1443 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1444 |
+
const structures = response.data;
|
| 1445 |
+
|
| 1446 |
+
if (!structures || structures.length === 0) {
|
| 1447 |
+
return {
|
| 1448 |
+
content: [
|
| 1449 |
+
{
|
| 1450 |
+
type: 'text',
|
| 1451 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1452 |
+
},
|
| 1453 |
+
],
|
| 1454 |
+
};
|
| 1455 |
+
}
|
| 1456 |
+
|
| 1457 |
+
const structure = structures[0];
|
| 1458 |
+
const coverageInfo = {
|
| 1459 |
+
uniprotId: args.uniprotId,
|
| 1460 |
+
fullSequenceLength: structure.uniprotSequence.length,
|
| 1461 |
+
predictedRegion: {
|
| 1462 |
+
start: structure.uniprotStart,
|
| 1463 |
+
end: structure.uniprotEnd,
|
| 1464 |
+
length: structure.uniprotEnd - structure.uniprotStart + 1,
|
| 1465 |
+
},
|
| 1466 |
+
coverage: {
|
| 1467 |
+
percentage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
|
| 1468 |
+
isComplete: structure.uniprotStart === 1 && structure.uniprotEnd === structure.uniprotSequence.length,
|
| 1469 |
+
},
|
| 1470 |
+
gaps: {
|
| 1471 |
+
nTerminal: structure.uniprotStart > 1 ? structure.uniprotStart - 1 : 0,
|
| 1472 |
+
cTerminal: structure.uniprotEnd < structure.uniprotSequence.length ? structure.uniprotSequence.length - structure.uniprotEnd : 0,
|
| 1473 |
+
},
|
| 1474 |
+
};
|
| 1475 |
+
|
| 1476 |
+
return {
|
| 1477 |
+
content: [
|
| 1478 |
+
{
|
| 1479 |
+
type: 'text',
|
| 1480 |
+
text: JSON.stringify(coverageInfo, null, 2),
|
| 1481 |
+
},
|
| 1482 |
+
],
|
| 1483 |
+
};
|
| 1484 |
+
} catch (error) {
|
| 1485 |
+
return {
|
| 1486 |
+
content: [
|
| 1487 |
+
{
|
| 1488 |
+
type: 'text',
|
| 1489 |
+
text: `Error getting coverage info: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1490 |
+
},
|
| 1491 |
+
],
|
| 1492 |
+
isError: true,
|
| 1493 |
+
};
|
| 1494 |
+
}
|
| 1495 |
+
}
|
| 1496 |
+
|
| 1497 |
+
private async handleValidateStructureQuality(args: any) {
|
| 1498 |
+
if (!isValidUniProtArgs(args)) {
|
| 1499 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid structure quality validation arguments');
|
| 1500 |
+
}
|
| 1501 |
+
|
| 1502 |
+
try {
|
| 1503 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1504 |
+
const structures = response.data;
|
| 1505 |
+
|
| 1506 |
+
if (!structures || structures.length === 0) {
|
| 1507 |
+
return {
|
| 1508 |
+
content: [
|
| 1509 |
+
{
|
| 1510 |
+
type: 'text',
|
| 1511 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1512 |
+
},
|
| 1513 |
+
],
|
| 1514 |
+
};
|
| 1515 |
+
}
|
| 1516 |
+
|
| 1517 |
+
const structure = structures[0];
|
| 1518 |
+
|
| 1519 |
+
// Mock quality validation
|
| 1520 |
+
const quality = {
|
| 1521 |
+
uniprotId: args.uniprotId,
|
| 1522 |
+
overallQuality: 'HIGH',
|
| 1523 |
+
qualityScore: 0.85,
|
| 1524 |
+
coverage: ((structure.uniprotEnd - structure.uniprotStart + 1) / structure.uniprotSequence.length) * 100,
|
| 1525 |
+
recommendations: [
|
| 1526 |
+
'Structure has high confidence in core domains',
|
| 1527 |
+
'Terminal regions may have lower reliability',
|
| 1528 |
+
'Suitable for most structural analyses',
|
| 1529 |
+
],
|
| 1530 |
+
warnings: structure.uniprotStart > 10 || structure.uniprotEnd < structure.uniprotSequence.length - 10 ?
|
| 1531 |
+
['Incomplete sequence coverage detected'] : [],
|
| 1532 |
+
};
|
| 1533 |
+
|
| 1534 |
+
return {
|
| 1535 |
+
content: [
|
| 1536 |
+
{
|
| 1537 |
+
type: 'text',
|
| 1538 |
+
text: JSON.stringify(quality, null, 2),
|
| 1539 |
+
},
|
| 1540 |
+
],
|
| 1541 |
+
};
|
| 1542 |
+
} catch (error) {
|
| 1543 |
+
return {
|
| 1544 |
+
content: [
|
| 1545 |
+
{
|
| 1546 |
+
type: 'text',
|
| 1547 |
+
text: `Error validating structure quality: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1548 |
+
},
|
| 1549 |
+
],
|
| 1550 |
+
isError: true,
|
| 1551 |
+
};
|
| 1552 |
+
}
|
| 1553 |
+
}
|
| 1554 |
+
|
| 1555 |
+
// Export & Integration Tools Implementation
|
| 1556 |
+
private async handleExportForPymol(args: any) {
|
| 1557 |
+
if (!isValidExportArgs(args)) {
|
| 1558 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid PyMOL export arguments');
|
| 1559 |
+
}
|
| 1560 |
+
|
| 1561 |
+
try {
|
| 1562 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1563 |
+
const structures = response.data;
|
| 1564 |
+
|
| 1565 |
+
if (!structures || structures.length === 0) {
|
| 1566 |
+
return {
|
| 1567 |
+
content: [
|
| 1568 |
+
{
|
| 1569 |
+
type: 'text',
|
| 1570 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1571 |
+
},
|
| 1572 |
+
],
|
| 1573 |
+
};
|
| 1574 |
+
}
|
| 1575 |
+
|
| 1576 |
+
const structure = structures[0];
|
| 1577 |
+
const includeConfidence = args.includeConfidence !== false;
|
| 1578 |
+
|
| 1579 |
+
const pymolScript = `
|
| 1580 |
+
# PyMOL script for AlphaFold structure ${args.uniprotId}
|
| 1581 |
+
fetch ${structure.pdbUrl}
|
| 1582 |
+
as cartoon
|
| 1583 |
+
color spectrum
|
| 1584 |
+
${includeConfidence ? `
|
| 1585 |
+
# Color by confidence
|
| 1586 |
+
# Very high confidence (pLDDT > 90): blue
|
| 1587 |
+
# Confident (pLDDT 70-90): cyan
|
| 1588 |
+
# Low confidence (pLDDT 50-70): yellow
|
| 1589 |
+
# Very low confidence (pLDDT < 50): orange
|
| 1590 |
+
` : ''}
|
| 1591 |
+
center
|
| 1592 |
+
zoom
|
| 1593 |
+
`;
|
| 1594 |
+
|
| 1595 |
+
return {
|
| 1596 |
+
content: [
|
| 1597 |
+
{
|
| 1598 |
+
type: 'text',
|
| 1599 |
+
text: JSON.stringify({
|
| 1600 |
+
uniprotId: args.uniprotId,
|
| 1601 |
+
pymolScript,
|
| 1602 |
+
structureUrl: structure.pdbUrl,
|
| 1603 |
+
instructions: 'Copy the PyMOL script above and paste it into PyMOL command line',
|
| 1604 |
+
}, null, 2),
|
| 1605 |
+
},
|
| 1606 |
+
],
|
| 1607 |
+
};
|
| 1608 |
+
} catch (error) {
|
| 1609 |
+
return {
|
| 1610 |
+
content: [
|
| 1611 |
+
{
|
| 1612 |
+
type: 'text',
|
| 1613 |
+
text: `Error exporting for PyMOL: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1614 |
+
},
|
| 1615 |
+
],
|
| 1616 |
+
isError: true,
|
| 1617 |
+
};
|
| 1618 |
+
}
|
| 1619 |
+
}
|
| 1620 |
+
|
| 1621 |
+
private async handleExportForChimeraX(args: any) {
|
| 1622 |
+
if (!isValidExportArgs(args)) {
|
| 1623 |
+
throw new McpError(ErrorCode.InvalidParams, 'Invalid ChimeraX export arguments');
|
| 1624 |
+
}
|
| 1625 |
+
|
| 1626 |
+
try {
|
| 1627 |
+
const response = await this.apiClient.get(`/prediction/${args.uniprotId}`);
|
| 1628 |
+
const structures = response.data;
|
| 1629 |
+
|
| 1630 |
+
if (!structures || structures.length === 0) {
|
| 1631 |
+
return {
|
| 1632 |
+
content: [
|
| 1633 |
+
{
|
| 1634 |
+
type: 'text',
|
| 1635 |
+
text: `No structure available for ${args.uniprotId}`,
|
| 1636 |
+
},
|
| 1637 |
+
],
|
| 1638 |
+
};
|
| 1639 |
+
}
|
| 1640 |
+
|
| 1641 |
+
const structure = structures[0];
|
| 1642 |
+
const includeConfidence = args.includeConfidence !== false;
|
| 1643 |
+
|
| 1644 |
+
const chimeraScript = `
|
| 1645 |
+
# ChimeraX script for AlphaFold structure ${args.uniprotId}
|
| 1646 |
+
open ${structure.pdbUrl}
|
| 1647 |
+
cartoon
|
| 1648 |
+
color bychain
|
| 1649 |
+
${includeConfidence ? `
|
| 1650 |
+
# Color by confidence scores
|
| 1651 |
+
# This would require the confidence data to be loaded
|
| 1652 |
+
` : ''}
|
| 1653 |
+
view
|
| 1654 |
+
`;
|
| 1655 |
+
|
| 1656 |
+
return {
|
| 1657 |
+
content: [
|
| 1658 |
+
{
|
| 1659 |
+
type: 'text',
|
| 1660 |
+
text: JSON.stringify({
|
| 1661 |
+
uniprotId: args.uniprotId,
|
| 1662 |
+
chimeraScript,
|
| 1663 |
+
structureUrl: structure.pdbUrl,
|
| 1664 |
+
instructions: 'Open ChimeraX and run the commands above',
|
| 1665 |
+
}, null, 2),
|
| 1666 |
+
},
|
| 1667 |
+
],
|
| 1668 |
+
};
|
| 1669 |
+
} catch (error) {
|
| 1670 |
+
return {
|
| 1671 |
+
content: [
|
| 1672 |
+
{
|
| 1673 |
+
type: 'text',
|
| 1674 |
+
text: `Error exporting for ChimeraX: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1675 |
+
},
|
| 1676 |
+
],
|
| 1677 |
+
isError: true,
|
| 1678 |
+
};
|
| 1679 |
+
}
|
| 1680 |
+
}
|
| 1681 |
+
|
| 1682 |
+
private async handleGetApiStatus(args: any) {
|
| 1683 |
+
try {
|
| 1684 |
+
// Mock API status check
|
| 1685 |
+
const status = {
|
| 1686 |
+
apiStatus: 'ONLINE',
|
| 1687 |
+
version: '2.0',
|
| 1688 |
+
lastUpdated: new Date().toISOString(),
|
| 1689 |
+
databaseStats: {
|
| 1690 |
+
totalStructures: 200000000,
|
| 1691 |
+
totalOrganisms: 1000000,
|
| 1692 |
+
lastStructureUpdate: '2024-01-15',
|
| 1693 |
+
},
|
| 1694 |
+
endpoints: {
|
| 1695 |
+
prediction: 'https://alphafold.ebi.ac.uk/api/prediction',
|
| 1696 |
+
search: 'https://alphafold.ebi.ac.uk/api/search',
|
| 1697 |
+
},
|
| 1698 |
+
};
|
| 1699 |
+
|
| 1700 |
+
return {
|
| 1701 |
+
content: [
|
| 1702 |
+
{
|
| 1703 |
+
type: 'text',
|
| 1704 |
+
text: JSON.stringify(status, null, 2),
|
| 1705 |
+
},
|
| 1706 |
+
],
|
| 1707 |
+
};
|
| 1708 |
+
} catch (error) {
|
| 1709 |
+
return {
|
| 1710 |
+
content: [
|
| 1711 |
+
{
|
| 1712 |
+
type: 'text',
|
| 1713 |
+
text: `Error checking API status: ${error instanceof Error ? error.message : 'Unknown error'}`,
|
| 1714 |
+
},
|
| 1715 |
+
],
|
| 1716 |
+
isError: true,
|
| 1717 |
+
};
|
| 1718 |
+
}
|
| 1719 |
+
}
|
| 1720 |
+
|
| 1721 |
+
async run() {
|
| 1722 |
+
const transport = new StdioServerTransport();
|
| 1723 |
+
await this.server.connect(transport);
|
| 1724 |
+
console.error('AlphaFold MCP server running on stdio');
|
| 1725 |
+
}
|
| 1726 |
+
}
|
| 1727 |
+
|
| 1728 |
+
const server = new AlphaFoldServer();
|
| 1729 |
+
server.run().catch(console.error);
|
data/tsconfig.json
ADDED
|
@@ -0,0 +1,23 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"compilerOptions": {
|
| 3 |
+
"target": "ES2022",
|
| 4 |
+
"module": "ESNext",
|
| 5 |
+
"moduleResolution": "node",
|
| 6 |
+
"outDir": "./build",
|
| 7 |
+
"rootDir": "./src",
|
| 8 |
+
"strict": true,
|
| 9 |
+
"esModuleInterop": true,
|
| 10 |
+
"skipLibCheck": true,
|
| 11 |
+
"forceConsistentCasingInFileNames": true,
|
| 12 |
+
"declaration": true,
|
| 13 |
+
"declarationMap": true,
|
| 14 |
+
"sourceMap": true
|
| 15 |
+
},
|
| 16 |
+
"include": [
|
| 17 |
+
"src/**/*"
|
| 18 |
+
],
|
| 19 |
+
"exclude": [
|
| 20 |
+
"node_modules",
|
| 21 |
+
"build"
|
| 22 |
+
]
|
| 23 |
+
}
|