| |
| import { useState } from "react"; |
| import SMILESDisplay from "../common/SMILESDisplay"; |
| import { ToolSkeleton } from "@/components/feedback/ToolSkeleton"; |
| import { GlassErrorCard } from "@/components/feedback/GlassErrorCard"; |
| import { EmptyState } from "@/components/feedback/EmptyState"; |
| import { getErrorMessage } from "@/lib/error-messages"; |
| import { useAppContext } from "../../context/AppContext"; |
| import { lookupPubChem } from "../../services/chemService"; |
|
|
| |
| import MoleculeDepiction2D from "./MoleculeDepiction2D"; |
| import MoleculeDepiction3D from "./MoleculeDepiction3D"; |
| import { |
| AlertCircle, |
| Atom, |
| BarChart3, |
| Box, |
| Check, |
| Circle, |
| Copy, |
| Info, |
| Loader2, |
| Search, |
| } from "lucide-react"; |
| import { Button } from "@/components/ui/button"; |
| import { |
| Select, |
| SelectContent, |
| SelectItem, |
| SelectTrigger, |
| SelectValue, |
| } from "@/components/ui/select"; |
| import { Input } from "@/components/ui/input"; |
|
|
| |
| const AnimatedAtom = () => { |
| return ( |
| <div className="w-full h-full flex items-center justify-center relative"> |
| {/* Main nucleus */} |
| <div className="text-indigo-500 dark:text-indigo-400 z-10"> |
| <Atom className="text-6xl animate-pulse" /> |
| </div> |
| |
| {/* Orbiting electrons */} |
| <div className="absolute inset-0 w-full h-full"> |
| {/* First orbit */} |
| <div className="absolute inset-0 w-full h-full animate-spin-slow"> |
| <div className="absolute top-0 left-1/2 transform -translate-x-1/2 -translate-y-1/2"> |
| <Circle className="text-blue-500 text-xs" /> |
| </div> |
| <div className="absolute bottom-0 left-1/2 transform -translate-x-1/2 translate-y-1/2"> |
| <Circle className="text-blue-500 text-xs" /> |
| </div> |
| </div> |
| |
| {/* Second orbit - rotated */} |
| <div className="absolute inset-0 w-full h-full animate-spin-reverse"> |
| <div className="absolute top-1/2 left-0 transform -translate-y-1/2 -translate-x-1/2"> |
| <Circle className="text-green-500 text-xs" /> |
| </div> |
| <div className="absolute top-1/2 right-0 transform -translate-y-1/2 translate-x-1/2"> |
| <Circle className="text-green-500 text-xs" /> |
| </div> |
| </div> |
| |
| {/* Third orbit - tilted */} |
| <div className="absolute inset-0 w-full h-full rotate-45 animate-spin-medium"> |
| <div className="absolute top-0 right-0 transform -translate-y-1/2 translate-x-1/2"> |
| <Circle className="text-purple-500 text-xs" /> |
| </div> |
| <div className="absolute bottom-0 left-0 transform translate-y-1/2 -translate-x-1/2"> |
| <Circle className="text-purple-500 text-xs" /> |
| </div> |
| </div> |
| </div> |
| |
| {/* Pulse ring animation */} |
| <div className="absolute inset-0 rounded-full border-2 border-indigo-200 dark:border-indigo-800 animate-ping opacity-75"></div> |
| </div> |
| ); |
| }; |
|
|
| const StructureVisualizerView = () => { |
| |
| const [identifier, setIdentifier] = useState(""); |
| const [loading, setLoading] = useState(false); |
| const [error, setError] = useState(null); |
| const [result, setResult] = useState(null); |
| const [copySuccess, setCopySuccess] = useState(false); |
| const { addRecentMolecule } = useAppContext(); |
|
|
| |
| const [depictToolkit, setDepictToolkit] = useState("rdkit"); |
| const [vis3DToolkit, setVis3DToolkit] = useState("openbabel"); |
|
|
| |
| const examples = [ |
| { name: "Caffeine", value: "caffeine", description: "Common stimulant" }, |
| { name: "Aspirin", value: "aspirin", description: "Common pain reliever" }, |
| { |
| name: "Ibuprofen", |
| value: "ibuprofen", |
| description: "NSAID pain reliever", |
| }, |
| { |
| name: "Paracetamol", |
| value: "paracetamol", |
| description: "Also known as acetaminophen", |
| }, |
| { name: "CAS: 50-78-2", value: "50-78-2", description: "CAS for aspirin" }, |
| { |
| name: "Formula: C8H10N4O2", |
| value: "C8H10N4O2", |
| description: "Caffeine formula", |
| }, |
| ]; |
|
|
| const handleSubmit = async (e) => { |
| e.preventDefault(); |
|
|
| |
| const trimmedIdentifier = identifier.trim(); |
| if (!trimmedIdentifier) { |
| setError("Please enter a chemical identifier"); |
| return; |
| } |
|
|
| setLoading(true); |
| setError(null); |
| setResult(null); |
|
|
| try { |
| const data = await lookupPubChem(trimmedIdentifier); |
| setResult(data); |
|
|
| |
| if (data.success && data.canonical_smiles) { |
| addRecentMolecule({ |
| smiles: data.canonical_smiles, |
| name: data.name || trimmedIdentifier, |
| timestamp: new Date().toISOString(), |
| }); |
| } |
| } catch (err) { |
| console.error("PubChem lookup error:", err); |
| setError(getErrorMessage("depict", err)); |
| } finally { |
| setLoading(false); |
| } |
| }; |
|
|
| const handleUseExample = (exampleValue) => { |
| setIdentifier(exampleValue); |
| }; |
|
|
| const copyToClipboard = (text) => { |
| navigator.clipboard.writeText(text).then( |
| () => { |
| setCopySuccess(true); |
| setTimeout(() => setCopySuccess(false), 2000); |
| }, |
| (err) => { |
| console.error("Failed to copy text:", err); |
| } |
| ); |
| }; |
|
|
| return ( |
| <div className="flex flex-col gap-6 p-4 md:p-6 bg-white dark:bg-gray-900"> |
| {/* Header with animated background */} |
| |
| {/* Main content area */} |
| <div className="grid grid-cols-1 xl:grid-cols-12 gap-6"> |
| {/* Search panel - left side on larger screens */} |
| <div className="xl:col-span-4 xl:row-span-2 flex flex-col gap-4"> |
| {/* Search Card */} |
| <div className="bg-white dark:bg-gray-800 p-6 rounded-xl shadow-xl border border-gray-100 dark:border-gray-700 backdrop-blur-sm"> |
| <form onSubmit={handleSubmit} className="space-y-5"> |
| <div> |
| <div className="flex items-center justify-between mb-2"> |
| <label |
| htmlFor="identifier-input" |
| className="block text-sm font-medium text-gray-700 dark:text-gray-300" |
| > |
| Chemical Identifier |
| </label> |
| <span className="text-xs text-gray-500 dark:text-gray-400"> |
| Enter name, CAS, formula, SMILES... |
| </span> |
| </div> |
| <div className="relative"> |
| <Input |
| id="identifier-input" |
| type="text" |
| value={identifier} |
| onChange={(e) => setIdentifier(e.target.value)} |
| placeholder="Search for a chemical compound..." |
| className="w-full pl-10" |
| required |
| /> |
| <div className="absolute inset-y-0 left-0 pl-3 flex items-center pointer-events-none"> |
| <Search className="h-5 w-5 text-gray-400 dark:text-gray-500" /> |
| </div> |
| </div> |
| </div> |
| |
| {/* Examples */} |
| <div> |
| <p className="text-sm font-medium text-gray-700 dark:text-gray-300 mb-2"> |
| Quick Examples: |
| </p> |
| <div className="flex flex-wrap gap-2"> |
| {examples.map((example, index) => ( |
| <Button |
| key={index} |
| type="button" |
| onClick={() => handleUseExample(example.value)} |
| className="inline-flex items-center px-3 py-1.5 border border-gray-300 dark:border-gray-600 shadow-xs text-xs font-medium rounded-full text-gray-700 dark:text-gray-300 bg-white dark:bg-gray-700 hover:bg-gray-50 dark:hover:bg-gray-600 focus:outline-hidden focus:ring-2 focus:ring-offset-2 focus:ring-indigo-500 dark:focus:ring-offset-gray-800 transition-all duration-200" |
| title={`${example.name}: ${example.description}`} |
| > |
| {example.name} |
| </Button> |
| ))} |
| </div> |
| </div> |
| |
| {/* Action Buttons */} |
| <div className="pt-4"> |
| {/* Submit Button */} |
| <Button |
| type="submit" |
| disabled={!identifier.trim() || loading} |
| className={`w-full relative overflow-hidden px-6 py-3 rounded-lg text-white font-medium flex items-center justify-center transition-all duration-300 focus:outline-hidden focus:ring-2 focus:ring-offset-2 dark:focus:ring-offset-gray-800 focus:ring-blue-500 shadow-lg ${ |
| !identifier.trim() || loading |
| ? "bg-gray-400 dark:bg-gray-600 cursor-not-allowed" |
| : "bg-linear-to-r from-blue-600 to-indigo-700 hover:from-blue-700 hover:to-indigo-800 transform hover:-translate-y-1" |
| }`} |
| > |
| {loading ? ( |
| <> |
| <Loader2 className="mr-2 h-4 w-4 animate-spin" /> |
| Searching... |
| </> |
| ) : ( |
| <> |
| <Search className="mr-2 h-5 w-5" /> |
| Search & Visualize |
| </> |
| )} |
| {!loading && !identifier.trim() ? null : ( |
| <span className="absolute inset-0 overflow-hidden rounded-lg"> |
| <span className="absolute inset-0 rounded-lg bg-linear-to-r from-blue-400 to-indigo-500 opacity-0 transition-opacity hover:opacity-20"></span> |
| </span> |
| )} |
| </Button> |
| |
| {/* Toolkit Selectors */} |
| <div className="grid grid-cols-2 gap-4 mt-4"> |
| <div className="bg-gray-50 dark:bg-gray-700/50 p-3 rounded-lg border border-gray-200 dark:border-gray-600"> |
| <div className="flex items-center mb-2"> |
| <BarChart3 className="h-4 w-4 text-indigo-500 dark:text-indigo-400 mr-2" /> |
| <label |
| htmlFor="depict-toolkit" |
| className="text-sm font-medium text-gray-700 dark:text-gray-300" |
| > |
| 2D Toolkit |
| </label> |
| </div> |
| <Select value={depictToolkit} onValueChange={setDepictToolkit}> |
| <SelectTrigger id="depict-toolkit" className="w-full"> |
| <SelectValue placeholder="Select toolkit" /> |
| </SelectTrigger> |
| <SelectContent> |
| <SelectItem value="rdkit">RDKit</SelectItem> |
| <SelectItem value="cdk">CDK</SelectItem> |
| </SelectContent> |
| </Select> |
| </div> |
| |
| <div className="bg-gray-50 dark:bg-gray-700/50 p-3 rounded-lg border border-gray-200 dark:border-gray-600"> |
| <div className="flex items-center mb-2"> |
| <Box className="h-4 w-4 text-indigo-500 dark:text-indigo-400 mr-2" /> |
| <label |
| htmlFor="vis3d-toolkit" |
| className="text-sm font-medium text-gray-700 dark:text-gray-300" |
| > |
| 3D Toolkit |
| </label> |
| </div> |
| <Select value={vis3DToolkit} onValueChange={setVis3DToolkit}> |
| <SelectTrigger id="vis3d-toolkit" className="w-full"> |
| <SelectValue placeholder="Select toolkit" /> |
| </SelectTrigger> |
| <SelectContent> |
| <SelectItem value="openbabel">Open Babel</SelectItem> |
| <SelectItem value="rdkit">RDKit</SelectItem> |
| </SelectContent> |
| </Select> |
| </div> |
| </div> |
| </div> |
| </form> |
| </div> |
| |
| {/* Information Box */} |
| <div className="bg-linear-to-br from-blue-50 to-indigo-50 dark:from-blue-900/30 dark:to-indigo-900/30 border border-blue-200 dark:border-blue-800/50 rounded-xl p-5 text-sm shadow-lg"> |
| <h4 className="font-bold text-blue-800 dark:text-blue-300 mb-3 flex items-center"> |
| <Info className="h-5 w-5 mr-2 text-blue-500 dark:text-blue-400" /> |
| About This Tool |
| </h4> |
| <div className="space-y-3 text-gray-700 dark:text-gray-300"> |
| <p> |
| This visualizer helps you explore chemical structures using data from PubChem, one |
| of the world's largest collections of freely accessible chemical information. |
| </p> |
| <div> |
| <h5 className="font-medium mb-1 text-gray-800 dark:text-gray-200">Features:</h5> |
| <ul className="list-disc list-inside space-y-1 pl-1 text-gray-600 dark:text-gray-400"> |
| <li>Search by name, CAS number, formula, InChI, or SMILES</li> |
| <li>View precise 2D structural diagrams</li> |
| <li>Explore interactive 3D molecular models</li> |
| <li>Switch between rendering engines for different views</li> |
| </ul> |
| </div> |
| </div> |
| </div> |
| </div> |
|
|
| {} |
| <div className="xl:col-span-8 space-y-6"> |
| {} |
| {loading && !result && <ToolSkeleton variant="molecule" />} |
|
|
| {} |
| {error && !loading && ( |
| <GlassErrorCard |
| message={error} |
| onRetry={() => { |
| setError(null); |
| document.getElementById("identifier-input")?.focus(); |
| }} |
| /> |
| )} |
|
|
| {} |
| {result && !loading && ( |
| <div className="space-y-6 animate-fadeIn"> |
| {/* Status Card */} |
| <div |
| className={`p-4 rounded-xl flex items-start shadow-lg ${ |
| result.success |
| ? "bg-linear-to-br from-green-50 to-emerald-50 dark:from-green-900/20 dark:to-emerald-900/20 text-green-700 dark:text-green-200 border border-green-200 dark:border-green-800/50" |
| : "bg-linear-to-br from-yellow-50 to-amber-50 dark:from-yellow-900/20 dark:to-amber-900/20 text-yellow-700 dark:text-yellow-200 border border-yellow-200 dark:border-yellow-800/50" |
| }`} |
| > |
| <Info |
| className={`h-6 w-6 mr-3 shrink-0 mt-0.5 ${ |
| result.success |
| ? "text-green-500 dark:text-green-400" |
| : "text-yellow-500 dark:text-yellow-400" |
| }`} |
| aria-hidden="true" |
| /> |
| <div> |
| <h3 |
| className={`font-medium text-lg ${ |
| result.success |
| ? "text-green-800 dark:text-green-300" |
| : "text-yellow-800 dark:text-yellow-300" |
| } mb-1`} |
| > |
| {result.success |
| ? `Found: ${result.name || result.input}` |
| : "No structure found in PubChem"} |
| </h3> |
| <p className="text-sm"> |
| Input identifier:{" "} |
| <span className="font-mono bg-white/50 dark:bg-black/20 px-1.5 py-0.5 rounded-sm"> |
| {result.input} |
| </span> |
| <span className="ml-2 px-2 py-0.5 rounded-full text-xs bg-blue-100 dark:bg-blue-900 text-blue-700 dark:text-blue-300"> |
| {result.input_type} |
| </span> |
| </p> |
| </div> |
| </div> |
| |
| {/* SMILES Result & Visualizations */} |
| {result.success && result.canonical_smiles && ( |
| <div className="bg-white dark:bg-gray-800 rounded-xl shadow-lg border border-gray-100 dark:border-gray-700 overflow-hidden"> |
| {/* SMILES Header */} |
| <div className="bg-linear-to-r from-gray-50 to-gray-100 dark:from-gray-800 dark:to-gray-750 px-6 py-4 border-b border-gray-200 dark:border-gray-700"> |
| <div className="flex justify-between items-center"> |
| <h3 className="text-lg font-bold text-gray-800 dark:text-white flex items-center"> |
| <span className="bg-indigo-100 dark:bg-indigo-900/50 p-1.5 rounded-lg mr-2"> |
| <svg |
| className="w-5 h-5 text-indigo-700 dark:text-indigo-400" |
| viewBox="0 0 24 24" |
| fill="none" |
| xmlns="http://www.w3.org/2000/svg" |
| > |
| <path |
| d="M14.5 9C14.5 9 13.7609 8 11 8C8.23908 8 6.5 9.5 6.5 13.5C6.5 17.5 7.92954 19 11 19C14.0705 19 14.5 17 14.5 17" |
| stroke="currentColor" |
| strokeWidth="2" |
| strokeLinecap="round" |
| /> |
| <circle cx="17" cy="7" r="3" stroke="currentColor" strokeWidth="2" /> |
| <circle cx="17" cy="17" r="3" stroke="currentColor" strokeWidth="2" /> |
| <path |
| d="M14 7H6.5C4.567 7 3 8.567 3 10.5V19" |
| stroke="currentColor" |
| strokeWidth="2" |
| strokeLinecap="round" |
| /> |
| </svg> |
| </span> |
| Canonical SMILES |
| </h3> |
| <Button |
| onClick={() => copyToClipboard(result.canonical_smiles)} |
| className="flex items-center text-sm bg-white dark:bg-gray-700 px-3 py-1.5 rounded-lg border border-gray-200 dark:border-gray-600 text-gray-700 dark:text-gray-300 hover:bg-gray-50 dark:hover:bg-gray-600 transition-colors shadow-xs" |
| > |
| {copySuccess ? ( |
| <> |
| <Check className="h-4 w-4 mr-1.5 text-green-500" /> |
| <span>Copied</span> |
| </> |
| ) : ( |
| <> |
| <Copy className="h-4 w-4 mr-1.5" /> |
| <span>Copy SMILES</span> |
| </> |
| )} |
| </Button> |
| </div> |
| </div> |
|
|
| {} |
| <div className="p-6 space-y-6"> |
| {} |
| <div className="bg-gray-50 dark:bg-gray-900/50 p-4 rounded-lg border border-gray-200 dark:border-gray-700 overflow-x-auto"> |
| <SMILESDisplay |
| smiles={result.canonical_smiles} |
| label="" |
| showDownload={true} |
| /> |
| </div> |
|
|
| {} |
| <div className="grid grid-cols-1 lg:grid-cols-2 gap-6"> |
| <MoleculeDepiction2D |
| smiles={result.canonical_smiles} |
| title={`2D Structure: ${result.name || result.input}`} |
| toolkit={depictToolkit} |
| /> |
| <MoleculeDepiction3D |
| smiles={result.canonical_smiles} |
| title={`3D Structure: ${result.name || result.input}`} |
| toolkit={vis3DToolkit} |
| /> |
| </div> |
| </div> |
| </div> |
| )} |
| </div> |
| )} |
|
|
| {} |
| {!result && !loading && !error && ( |
| <div className="bg-white dark:bg-gray-800 p-8 rounded-xl shadow-lg border border-gray-100 dark:border-gray-700 flex flex-col items-center justify-center text-center h-full min-h-[400px]"> |
| <div className="w-24 h-24 mb-6 relative"> |
| <AnimatedAtom /> |
| </div> |
| |
| <h3 className="text-2xl font-bold text-gray-800 dark:text-white mb-2"> |
| Begin Your Search |
| </h3> |
| <p className="text-gray-500 dark:text-gray-400 max-w-md mb-6"> |
| Enter a chemical name, formula, CAS number, or SMILES to search PubChem and |
| visualize molecular structures |
| </p> |
| |
| <div className="flex flex-wrap gap-2 justify-center"> |
| <Button |
| onClick={() => handleUseExample("caffeine")} |
| className="px-4 py-2 bg-indigo-50 dark:bg-indigo-900/30 text-indigo-700 dark:text-indigo-300 rounded-lg hover:bg-indigo-100 dark:hover:bg-indigo-900/50 transition-colors" |
| > |
| Try Caffeine |
| </Button> |
| <Button |
| onClick={() => handleUseExample("aspirin")} |
| className="px-4 py-2 bg-indigo-50 dark:bg-indigo-900/30 text-indigo-700 dark:text-indigo-300 rounded-lg hover:bg-indigo-100 dark:hover:bg-indigo-900/50 transition-colors" |
| > |
| Try Aspirin |
| </Button> |
| </div> |
| </div> |
| )} |
| </div> |
| </div> |
| </div> |
| ); |
| }; |
|
|
| |
| const styles = ` |
| @keyframes fadeIn { |
| from { opacity: 0; transform: translateY(10px); } |
| to { opacity: 1; transform: translateY(0); } |
| } |
| .animate-fadeIn { |
| animation: fadeIn 0.5s ease-out forwards; |
| } |
| |
| @keyframes spin-slow { |
| 0% { transform: rotate(0deg); } |
| 100% { transform: rotate(360deg); } |
| } |
| @keyframes spin-reverse { |
| 0% { transform: rotate(0deg); } |
| 100% { transform: rotate(-360deg); } |
| } |
| @keyframes spin-medium { |
| 0% { transform: rotate(45deg); } |
| 100% { transform: rotate(405deg); } |
| } |
| .animate-spin-slow { |
| animation: spin-slow 8s linear infinite; |
| } |
| .animate-spin-reverse { |
| animation: spin-reverse 10s linear infinite; |
| } |
| .animate-spin-medium { |
| animation: spin-medium 12s linear infinite; |
| } |
| `; |
|
|
| |
| if (typeof document !== "undefined") { |
| const styleSheet = document.createElement("style"); |
| styleSheet.type = "text/css"; |
| styleSheet.innerText = styles; |
| document.head.appendChild(styleSheet); |
| } |
| export default StructureVisualizerView; |
|
|