// 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 (
{/* Main nucleus */}
{/* Orbiting electrons */}
{/* First orbit */}
{/* Second orbit - rotated */}
{/* Third orbit - tilted */}
{/* Pulse ring animation */}
); }; 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 (
{/* Header with animated background */} {/* Main content area */}
{/* Search panel - left side on larger screens */}
{/* Search Card */}
Enter name, CAS, formula, SMILES...
setIdentifier(e.target.value)} placeholder="Search for a chemical compound..." className="w-full pl-10" required />
{/* Examples */}

Quick Examples:

{examples.map((example, index) => ( ))}
{/* Action Buttons */}
{/* Submit Button */} {/* Toolkit Selectors */}
{/* Information Box */}

About This Tool

This visualizer helps you explore chemical structures using data from PubChem, one of the world's largest collections of freely accessible chemical information.

Features:
  • Search by name, CAS number, formula, InChI, or SMILES
  • View precise 2D structural diagrams
  • Explore interactive 3D molecular models
  • Switch between rendering engines for different views
{/* Main content area - right side / bottom */}
{/* Loading State */} {loading && !result && } {/* Error Display */} {error && !loading && ( { setError(null); document.getElementById("identifier-input")?.focus(); }} /> )} {/* Results Display */} {result && !loading && (
{/* Status Card */}
{/* SMILES Result & Visualizations */} {result.success && result.canonical_smiles && (
{/* SMILES Header */}

Canonical SMILES

{/* Content */}
{/* SMILES Display */}
{/* Visualizations Grid */}
)}
)} {/* Initial State or No Results */} {!result && !loading && !error && (

Begin Your Search

Enter a chemical name, formula, CAS number, or SMILES to search PubChem and visualize molecular structures

)}
); }; // 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;