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namespace App\Http\Controllers;
use Illuminate\Routing\Controller;
use App\Jobs\RunDockingJob;
use App\Models\DockingJob;
use App\Traits\ApiResponseTrait;
use Illuminate\Http\Request;
use Illuminate\Support\Facades\Log;
use Illuminate\Support\Facades\Process;
use Illuminate\Support\Facades\Validator;
use Illuminate\Support\Str;
class DockingTestController extends Controller
{
use ApiResponseTrait;
public function testDockingSubmit(Request $request)
{
$validator = Validator::make($request->all(), [
'protein_name' => 'required|string|max:255',
'ligand_name' => 'nullable|string|max:255',
'ligand_file' => 'nullable|file|required_without:ligand_smiles',
'ligand_smiles' => 'nullable|string|max:2000|required_without:ligand_file',
'protein_file' => 'required|file',
'center_x' => 'required|numeric',
'center_y' => 'required|numeric',
'center_z' => 'required|numeric',
'box_size_x' => 'required|numeric',
'box_size_y' => 'required|numeric',
'box_size_z' => 'required|numeric',
'exhaustiveness' => 'nullable|integer',
'n_poses' => 'nullable|integer',
]);
$validator->after(function ($validator) use ($request) {
if ($request->hasFile('ligand_file') && $request->filled('ligand_smiles')) {
$validator->errors()->add(
'ligand_input',
'Provide either a ligand file or a SMILES string, not both.'
);
}
});
if ($validator->fails()) {
return $this->errorResponse('Validation Error', 422, $validator->errors());
}
$isSmiles = $request->filled('ligand_smiles');
// ---- Handle Ligand ----
if ($isSmiles) {
// SMILES → PDBQT conversion (synchronous, fast ~1-3s)
$conversion = $this->convertSmilesToPdbqt($request->ligand_smiles);
if ($conversion['status'] === 'error') {
return $this->errorResponse(
'SMILES conversion failed: ' . $conversion['message'],
422
);
}
$ligandPath = $conversion['output_file'];
} else {
$ligandFilename = Str::random(40) . '.pdbqt';
$ligandPath = storage_path('app/private/' . $request->file('ligand_file')->storeAs('docking', $ligandFilename));
}
// ---- Handle Protein ----
$proteinFilename = Str::random(40) . '.pdbqt';
$proteinPath = storage_path('app/private/' . $request->file('protein_file')->storeAs('docking', $proteinFilename));
// ---- Create Database Record ----
$job = DockingJob::create([
'user_id' => $request->user()->id,
'input_type' => $isSmiles ? 'smiles' : 'file',
'smiles' => $isSmiles ? $request->ligand_smiles : null,
'protein_name' => $request->protein_name,
'ligand_name' => $request->ligand_name,
'protein_path' => $proteinPath,
'ligand_path' => $ligandPath,
'status' => 'pending',
]);
// ---- Dispatch background docking job ----
RunDockingJob::dispatch($job, [
'center_x' => $request->center_x,
'center_y' => $request->center_y,
'center_z' => $request->center_z,
'box_size_x' => $request->box_size_x,
'box_size_y' => $request->box_size_y,
'box_size_z' => $request->box_size_z,
'exhaustiveness' => $request->exhaustiveness ?? 8,
'n_poses' => $request->n_poses ?? 5,
]);
return $this->successResponse('Docking Job Successfully Queued', [
'job_id' => $job->id,
'status' => $job->status,
]);
}
private function convertSmilesToPdbqt(string $smiles): array
{
$pythonPath = env('DOCKING_PYTHON_PATH', base_path('vina_env/bin/python'));
$scriptPath = env('SMILES_SCRIPT_PATH', base_path('scripts/smiles_to_pdbqt.py'));
// Generate unique output path
$outputFilename = Str::random(40) . '.pdbqt';
$outputDir = storage_path('app/private/docking/generated');
$outputPath = $outputDir . '/' . $outputFilename;
// Ensure output directory exists
if (! is_dir($outputDir)) {
mkdir($outputDir, 0755, true);
}
$cmd = sprintf(
'%s %s %s %s',
escapeshellarg($pythonPath),
escapeshellarg($scriptPath),
escapeshellarg($smiles),
escapeshellarg($outputPath)
);
try {
$result = Process::timeout(120)->run($cmd);
$outputData = null;
$fullOutput = $result->output();
if (preg_match('/\{"status":\s*"(success|error)".*\}/s', $fullOutput, $matches)) {
$outputData = json_decode($matches[0], true);
}
if (! $result->successful()) {
$errorMsg = $outputData['message'] ?? $result->errorOutput() ?: 'Unknown conversion error';
Log::error('SMILES conversion failed', ['smiles' => $smiles, 'error' => $errorMsg]);
return ['status' => 'error', 'message' => $errorMsg];
}
if ($outputData && $outputData['status'] === 'success') {
return $outputData;
}
if ($outputData && $outputData['status'] === 'error') {
return $outputData;
}
return ['status' => 'error', 'message' => 'Unexpected output from conversion script'];
} catch (\Exception $e) {
Log::error('SMILES conversion exception', ['smiles' => $smiles, 'error' => $e->getMessage()]);
return ['status' => 'error', 'message' => $e->getMessage()];
}
}
}
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