// Description: StructureGenView component for generating chemical structures from molecular formulas. import { useState } from "react"; import { motion, AnimatePresence } from "motion/react"; import MoleculeCard from "../common/MoleculeCard"; 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 toolsService from "../../services/toolsService"; import { AlertCircle, Atom, Check, Copy, Download, FlaskConical, Info, Loader2, XCircle, } from "lucide-react"; import { Button } from "@/components/ui/button"; import { Input } from "@/components/ui/input"; // --- Animation Variants --- const containerVariant = { // For overall component fade-in hidden: { opacity: 0 }, visible: { opacity: 1, transition: { duration: 0.5, ease: "easeOut" } }, }; const contentSectionVariant = { // For main sections like form, results hidden: { opacity: 0, y: 20 }, visible: { opacity: 1, y: 0, transition: { duration: 0.6, ease: [0.25, 1, 0.5, 1] }, }, }; const resultsContainerVariants = { hidden: { opacity: 0 }, visible: { opacity: 1, transition: { staggerChildren: 0.05, delayChildren: 0.1 }, }, }; const resultCardVariant = { // Renamed from depictionCardVariant hidden: { opacity: 0, y: 15, scale: 0.97 }, visible: { opacity: 1, y: 0, scale: 1, transition: { duration: 0.4, ease: "easeOut" }, }, }; const StructureGenView = () => { // --- State --- const [formula, setFormula] = useState(""); const [isLoading, setIsLoading] = useState(false); const [error, setError] = useState(null); const [structures, setStructures] = useState([]); const [selectedStructures, setSelectedStructures] = useState([]); const [generationResult, setGenerationResult] = useState(null); // Store full result with metadata // --- Functions --- const handleGenerateStructures = async (e) => { e.preventDefault(); if (!formula) { setError("Please enter a molecular formula"); return; } setIsLoading(true); setError(null); setStructures([]); setSelectedStructures([]); setGenerationResult(null); try { const result = await toolsService.generateStructures(formula); // Handle different API response formats if (typeof result === "string") { setError(result); setStructures([]); setGenerationResult(null); } else if (result?.output?.structures && Array.isArray(result.output.structures)) { setStructures(result.output.structures); setGenerationResult(result.output); } else if (result?.output && Array.isArray(result.output)) { // Legacy format - just structures array setStructures(result.output); setGenerationResult(null); } else if (Array.isArray(result)) { // Direct array format setStructures(result); setGenerationResult(null); } else { console.error("Unexpected API response format:", result); setError("Unexpected response format from API"); setStructures([]); setGenerationResult(null); } } catch (err) { console.error("Error generating structures:", err); setError(getErrorMessage("tools", err)); setStructures([]); setGenerationResult(null); } finally { setIsLoading(false); } }; const toggleSelectStructure = (smiles) => { setSelectedStructures((prev) => prev.includes(smiles) ? prev.filter((s) => s !== smiles) : [...prev, smiles] ); }; const downloadSelectedStructures = () => { if (selectedStructures.length === 0) return; const content = selectedStructures.join("\n"); const blob = new Blob([content], { type: "text/plain" }); const url = URL.createObjectURL(blob); const a = document.createElement("a"); a.href = url; a.download = `${formula || "generated"}-structures.smi`; // Changed extension to smi document.body.appendChild(a); a.click(); document.body.removeChild(a); URL.revokeObjectURL(url); }; // --- End Functions --- return ( {/* Form Container - Apply glass, adaptive styles */} {/* Use adaptive text color */}

Structure Generation (from Formula)

{/* Input */}
{/* Use adaptive label color */} {/* Form input with proper dark mode styling */} setFormula(e.target.value)} placeholder="e.g., C6H6" className="w-full" required /> {/* Use adaptive text color */}

Enter a molecular formula (e.g., C6H6, C8H10). Max 10 heavy atoms. Results limited to first 1000 structures when total exceeds this limit.

{/* Buttons */}
{/* Use adaptive button classes */} {/* Show selection buttons only when structures are present */} {Array.isArray(structures) && structures.length > 0 && ( )}
{/* Loading State */} {isLoading && structures.length === 0 && } {/* Error Display */} {error && !isLoading && ( { setError(null); document.getElementById("formula-input")?.focus(); }} /> )} {/* Results Grid Section - Animate entrance */} {Array.isArray(structures) && structures.length > 0 && !isLoading && ( {/* Generation Summary */} {generationResult && (

Generation Summary

{generationResult.total_count?.toLocaleString()}
Total Possible
{generationResult.generated_count?.toLocaleString()}
Generated
{selectedStructures.length}
Selected
{generationResult.limit_applied ? "Limited" : "Complete"}
Results
{/* Generation Settings */} {generationResult.settings && (

Generation Settings

{Object.entries(generationResult.settings).map(([flag, description]) => (
{flag} {description}
))}
)} {generationResult.limit_applied && (
Results limited to first {generationResult.generated_count} structures out of{" "} {generationResult.total_count?.toLocaleString()} total possible isomers.
)}
)}
{/* Use adaptive text color */}

Generated Structures ({structures.length})

{/* Use adaptive text color */}
Formula:{" "} {formula}
{/* Apply stagger container to grid */} {structures.map((smiles, index) => ( // Animate each card toggleSelectStructure(smiles)} > {/* Ensure MoleculeCard is theme-aware and handles clicks appropriately */} {/* Selection Checkmark Overlay */} {selectedStructures.includes(smiles) && ( )} ))}
)} {/* Initial Placeholder / Info - Adaptive */} {/* This section is preserved */} {Array.isArray(structures) && structures.length === 0 && !isLoading && !error && ( // Use adaptive styles

About Structure Generation

This tool uses the SURGE algorithm to generate possible chemical structures matching the given molecular formula.

Due to computational complexity, generation is limited (e.g., max 10 heavy atoms).

Ref: McKay, B.D., Yirik, M.A. & Steinbeck, C. Surge: a fast open-source chemical graph generator. J Cheminform 14, 24 (2022).

)}
// End main container div ); }; export default StructureGenView;