cheminformatics-microservice / data /frontend /src /components /depict /StructureVisualizerView.tsx
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// Description: This component combines PubChem lookup with 2D and 3D visualization
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"; // For adding to recent molecules
import { lookupPubChem } from "../../services/chemService";
// Import visualization components
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";
// Animated Atom Component
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 = () => {
// Search state
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();
// Visualization settings
const [depictToolkit, setDepictToolkit] = useState("rdkit");
const [vis3DToolkit, setVis3DToolkit] = useState("openbabel");
// Examples for each identifier type
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();
// Trim the identifier and check if it's empty
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);
// Add to recent molecules if lookup was successful
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>
{/* Main content area - right side / bottom */}
<div className="xl:col-span-8 space-y-6">
{/* Loading State */}
{loading && !result && <ToolSkeleton variant="molecule" />}
{/* Error Display */}
{error && !loading && (
<GlassErrorCard
message={error}
onRetry={() => {
setError(null);
document.getElementById("identifier-input")?.focus();
}}
/>
)}
{/* Results Display */}
{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>
{/* Content */}
<div className="p-6 space-y-6">
{/* SMILES Display */}
<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>
{/* Visualizations Grid */}
<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>
)}
{/* Initial State or No Results */}
{!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>
);
};
// Add the custom atom animation CSS
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;
}
`;
// Add the styles to the document
if (typeof document !== "undefined") {
const styleSheet = document.createElement("style");
styleSheet.type = "text/css";
styleSheet.innerText = styles;
document.head.appendChild(styleSheet);
}
export default StructureVisualizerView;