| |
| import { useState } from "react"; |
| |
| |
| import SMILESInput from "../common/SMILESInput"; |
| import MoleculeCard from "../common/MoleculeCard"; |
| import { checkStructureErrors } from "../../services/chemService"; |
| import { AlertCircle, Check, Info, PencilLine, ShieldCheck, Loader2 } from "lucide-react"; |
| 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 { Button } from "@/components/ui/button"; |
| import { Input } from "@/components/ui/input"; |
|
|
| const StructureErrorView = () => { |
| const [smiles, setSmiles] = useState(""); |
| const [loading, setLoading] = useState(false); |
| const [error, setError] = useState(null); |
| const [result, setResult] = useState(null); |
| const [fix, setFix] = useState(true); |
|
|
| |
| const handleSubmit = async (e) => { |
| e.preventDefault(); |
| const trimmedSmiles = smiles.trim(); |
| if (!trimmedSmiles) { |
| setError("Please enter a SMILES string."); |
| setResult(null); |
| return; |
| } |
|
|
| setLoading(true); |
| setError(null); |
| setResult(null); |
|
|
| try { |
| |
| const validationResult = await checkStructureErrors(trimmedSmiles, fix); |
| setResult(validationResult); |
|
|
| |
| |
| |
| |
| } catch (err) { |
| console.error("Structure check error:", err); |
| setError(getErrorMessage("chem", err)); |
| setResult(null); |
| } finally { |
| setLoading(false); |
| } |
| }; |
|
|
| |
| const renderMessages = (messages) => { |
| |
| if (!messages || messages.length === 0) { |
| |
| return ( |
| <div className="flex items-center text-gray-500 dark:text-gray-400 text-sm p-3 bg-gray-50 dark:bg-gray-900 border border-gray-200 dark:border-gray-700 rounded-lg shadow-xs"> |
| <Info className="mr-2 h-5 w-5 shrink-0" /> |
| No validation messages reported. |
| </div> |
| ); |
| } |
|
|
| |
| if (messages.length === 1 && messages[0] === "No Errors Found") { |
| return ( |
| |
| <div className="flex items-center text-green-700 dark:text-green-400 font-medium p-3 bg-green-50 dark:bg-green-900/20 border border-green-300 dark:border-green-700 rounded-lg shadow-xs"> |
| <Check className="mr-2 h-5 w-5 shrink-0" aria-hidden="true" /> |
| {messages[0]} |
| </div> |
| ); |
| } |
|
|
| |
| return ( |
| |
| <div className="p-3 bg-amber-50 dark:bg-amber-900/20 border border-amber-300 dark:border-amber-700 rounded-lg shadow-xs"> |
| <h4 className="font-medium text-amber-700 dark:text-amber-300 mb-2 flex items-center"> |
| <AlertCircle className="h-5 w-5 mr-2 shrink-0" aria-hidden="true" /> |
| Structure Issues Found |
| </h4> |
| <ul className="list-disc list-inside space-y-1 text-sm text-amber-700 dark:text-amber-200 pl-5"> |
| {messages.map((msg, index) => ( |
| <li key={index}>{msg}</li> |
| ))} |
| </ul> |
| </div> |
| ); |
| }; |
|
|
| return ( |
| |
| <div className="space-y-6 p-4 md:p-6"> |
| {/* Input Card */} |
| <div className="bg-white dark:bg-gray-800 p-6 rounded-lg shadow-md dark:shadow-lg"> |
| <h2 className="text-xl font-semibold text-gray-800 dark:text-blue-400 mb-4"> |
| Structure Validation & Standardization |
| </h2> |
| |
| {/* Form */} |
| <form onSubmit={handleSubmit} className="space-y-4"> |
| {/* SMILES Input */} |
| <SMILESInput |
| value={smiles} |
| onChange={setSmiles} |
| required |
| // Pass theme props if needed |
| /> |
| |
| {/* Fix Option Checkbox */} |
| <div className="flex items-center pt-1"> |
| <input |
| id="fix-structure" |
| type="checkbox" |
| checked={fix} |
| onChange={(e) => setFix(e.target.checked)} |
| // Checkbox styling for light/dark mode |
| className="h-4 w-4 rounded-sm bg-gray-50 dark:bg-gray-700 border-gray-300 dark:border-gray-600 text-blue-600 dark:text-blue-500 focus:ring-blue-500 dark:focus:ring-offset-gray-800 shadow-xs" |
| /> |
| <label |
| htmlFor="fix-structure" |
| className="ml-3 block text-sm text-gray-700 dark:text-gray-300" |
| > |
| Attempt to fix issues by standardizing (using ChEMBL pipeline) |
| </label> |
| </div> |
| |
| {/* Submit Button */} |
| <div className="pt-2"> |
| <Button |
| type="submit" |
| disabled={!smiles.trim() || loading} |
| className={`w-full sm:w-auto px-6 py-2 rounded-lg text-white font-medium flex items-center justify-center transition-colors duration-200 focus:outline-hidden focus:ring-2 focus:ring-offset-2 dark:focus:ring-offset-gray-800 focus:ring-blue-500 ${ |
| !smiles.trim() || loading |
| ? "bg-gray-400 dark:bg-gray-600 cursor-not-allowed" |
| : "bg-blue-600 hover:bg-blue-700 dark:bg-blue-500 dark:hover:bg-blue-600 shadow-xs" |
| }`} |
| > |
| {loading ? ( |
| <> |
| <Loader2 className="mr-2 h-4 w-4 animate-spin" /> |
| Checking... |
| </> |
| ) : ( |
| <> |
| <ShieldCheck className="mr-2 h-5 w-5" aria-hidden="true" /> |
| Check Structure |
| </> |
| )} |
| </Button> |
| </div> |
| </form> |
| </div> |
|
|
| {} |
| {loading && !result && <ToolSkeleton variant="molecule" />} |
|
|
| {} |
| {error && !loading && ( |
| <GlassErrorCard |
| message={error} |
| onRetry={() => { |
| setError(null); |
| document.getElementById("smiles-input")?.focus(); |
| }} |
| /> |
| )} |
|
|
| {} |
| {} |
| {result && !loading && ( |
| <div className="space-y-6"> |
| {" "} |
| {/* Increased spacing */} |
| {/* Original Structure Section */} |
| <div className="bg-white dark:bg-gray-800 p-6 rounded-lg shadow-md dark:shadow-lg border border-gray-200 dark:border-gray-700"> |
| <h3 className="text-lg font-semibold text-gray-900 dark:text-white mb-4"> |
| Original Structure |
| </h3> |
| <div className="space-y-4"> |
| {/* Original SMILES Display */} |
| <div className="flex items-center space-x-3 text-gray-700 dark:text-gray-300"> |
| <PencilLine |
| className="h-5 w-5 text-blue-600 dark:text-blue-400 shrink-0" |
| aria-hidden="true" |
| /> |
| <span className="font-mono text-sm bg-gray-100 dark:bg-gray-900 px-3 py-1 rounded-sm border border-gray-200 dark:border-gray-700 break-all"> |
| {result.original?.smi || smiles} {/* Show original SMILES from result or input */} |
| </span> |
| </div> |
| {/* Original Structure Messages */} |
| {renderMessages(result.original?.messages)} |
| </div> |
| </div> |
| {/* Standardized Structure Section (if fix was true and data exists) */} |
| {fix && result.standardized && ( |
| <div className="bg-white dark:bg-gray-800 p-6 rounded-lg shadow-md dark:shadow-lg border border-gray-200 dark:border-gray-700"> |
| <h3 className="text-lg font-semibold text-gray-900 dark:text-white mb-4"> |
| Standardized Structure |
| </h3> |
| <div className="space-y-4"> |
| {/* Standardized SMILES Display */} |
| <div className="flex items-center space-x-3 text-gray-700 dark:text-gray-300"> |
| {/* Use check icon if standardized messages indicate no errors */} |
| {result.standardized.messages?.includes("No Errors Found") ? ( |
| <Check |
| className="h-5 w-5 text-green-600 dark:text-green-400 shrink-0" |
| aria-hidden="true" |
| /> |
| ) : ( |
| <PencilLine |
| className="h-5 w-5 text-green-600 dark:text-green-400 shrink-0" |
| aria-hidden="true" |
| /> |
| )} |
| <span className="font-mono text-sm bg-gray-100 dark:bg-gray-900 px-3 py-1 rounded-sm border border-gray-200 dark:border-gray-700 break-all"> |
| {result.standardized.smi} |
| </span> |
| </div> |
| {/* Standardized Structure Messages */} |
| {renderMessages(result.standardized.messages)} |
| |
| {/* Molecule Card Comparison (only if standardization occurred) */} |
| {/* Ensure MoleculeCard is theme-aware */} |
| <div className="grid grid-cols-1 md:grid-cols-2 gap-4 pt-4 border-t border-gray-200 dark:border-gray-700 mt-4"> |
| <MoleculeCard |
| smiles={result.original?.smi || smiles} |
| title="Original" |
| size="sm" // Smaller cards for comparison |
| /> |
| <MoleculeCard |
| smiles={result.standardized.smi} |
| title="Standardized / Fixed" |
| size="sm" |
| /> |
| </div> |
| </div> |
| </div> |
| )} |
| </div> |
| )} |
|
|
| {} |
| {} |
| {!result && !loading && !error && ( |
| <div |
| className="bg-blue-50 dark:bg-blue-900/20 border border-blue-200 dark:border-blue-800 rounded-lg p-6 flex items-start space-x-4 shadow-sm" |
| role="complementary" |
| > |
| <Info |
| className="h-6 w-6 text-blue-600 dark:text-blue-400 shrink-0 mt-0.5" |
| aria-hidden="true" |
| /> |
| <div> |
| <h3 className="text-lg font-medium text-blue-800 dark:text-blue-300 mb-2"> |
| About Structure Validation |
| </h3> |
| <p className="text-gray-700 dark:text-gray-300"> |
| This tool checks chemical structures for potential issues (e.g., incorrect valences, |
| invalid aromaticity) using the ChEMBL structure curation pipeline. |
| </p> |
| <p className="mt-2 text-gray-700 dark:text-gray-300"> |
| Enable the "Attempt to fix" option to apply standardization rules (normalization, |
| aromaticity perception, etc.) to resolve common problems and generate a standardized |
| representation. |
| </p> |
| </div> |
| </div> |
| )} |
| </div> |
| ); |
| }; |
| export default StructureErrorView; |
|
|