From d07b8e52e9a51a4d205b679a2278444f7acdc5ea Mon Sep 17 00:00:00 2001 From: Nisha Sharma Date: Thu, 9 Oct 2025 11:06:47 +0200 Subject: [PATCH 01/75] CAS_API_TOKEN --- .env.example | 4 +- app/Console/Commands/SanitizeMolecules.php | 100 +- app/Http/Controllers/CasController.php | 92 + config/services.php | 9 +- public/build/manifest.json | 3924 ++++++++++---------- resources/js/Pages/Upload.vue | 411 +- routes/web.php | 4 + 7 files changed, 2454 insertions(+), 2090 deletions(-) create mode 100644 app/Http/Controllers/CasController.php diff --git a/.env.example b/.env.example index 9c88138b..3c6398a6 100644 --- a/.env.example +++ b/.env.example @@ -118,9 +118,9 @@ DATACITE_PREFIX= DATACITE_ENDPOINT= NMRKIT_URL=https://nodejs.nmrxiv.org -CAS_URL=https://commonchemistry.cas.org PUBCHEM_URL=https://pubchem.ncbi.nlm.nih.gov -COMMON_CHEMISTRY_URL=https://commonchemistry.cas.org +COMMON_CHEMISTRY_URL=https://commonchemistry.cas.org/api +CAS_API_TOKEN= CHEMISTRY_STANDARDIZE_URL=https://api.cheminf.studio/latest/chem/standardize BACKUP_KEEP_DAYS=7 \ No newline at end of file diff --git a/app/Console/Commands/SanitizeMolecules.php b/app/Console/Commands/SanitizeMolecules.php index ad6313f9..a3c87708 100644 --- a/app/Console/Commands/SanitizeMolecules.php +++ b/app/Console/Commands/SanitizeMolecules.php @@ -27,37 +27,51 @@ class SanitizeMolecules extends Command */ public function handle(): void { - $molecules = Molecule::all(); - - foreach ($molecules as $molecule) { - echo $molecule->id; - echo "\r\n"; - $inchi = $molecule->standard_inchi; - if ($inchi) { - $data = $this->fetchPubChemIUPACProperties($inchi); - $molecule->synonyms = $data['synonyms']; - $molecule->iupac_name = (array_key_exists('IUPACName', $data['properties']) ? $data['properties']['IUPACName'] : $molecule->iupac_name); - $molecule->molecular_formula = (array_key_exists('MolecularFormula', $data['properties']) ? $data['properties']['MolecularFormula'] : $molecule->molecular_formula); - $molecule->molecular_weight = (array_key_exists('MolecularWeight', $data['properties']) ? $data['properties']['MolecularWeight'] : $molecule->molecular_weight); - $molecule->Save(); - } - if (! $molecule->canonical_smiles) { - echo $molecule->id; - echo "\r\n"; - $molecule->sdf = ' + $totalMolecules = Molecule::count(); + $this->info("Processing {$totalMolecules} molecules..."); + + if ($totalMolecules === 0) { + $this->info('No molecules found to process.'); + + return; + } + + $progressBar = $this->output->createProgressBar($totalMolecules); + $progressBar->start(); + + Molecule::chunk(100, function ($molecules) use ($progressBar) { + foreach ($molecules as $molecule) { + $inchi = $molecule->standard_inchi; + if ($inchi) { + $data = $this->fetchPubChemIUPACProperties($inchi); + $molecule->synonyms = $data['synonyms']; + $molecule->iupac_name = (array_key_exists('IUPACName', $data['properties']) ? $data['properties']['IUPACName'] : $molecule->iupac_name); + $molecule->molecular_formula = (array_key_exists('MolecularFormula', $data['properties']) ? $data['properties']['MolecularFormula'] : $molecule->molecular_formula); + $molecule->molecular_weight = (array_key_exists('MolecularWeight', $data['properties']) ? $data['properties']['MolecularWeight'] : $molecule->molecular_weight); + $molecule->save(); + } + if (! $molecule->canonical_smiles) { + $molecule->sdf = ' '.$molecule->sdf; - $standardisedMOL = $this->standardizeMolecule($molecule->sdf); - $molecule->canonical_smiles = array_key_exists('canonical_smiles', $standardisedMOL) ? $standardisedMOL['canonical_smiles'] : null; - $molecule->standard_inchi = array_key_exists('inchi', $standardisedMOL) ? $standardisedMOL['inchi'] : null; - $molecule->inchi_key = array_key_exists('canonicalinchikey_smiles', $standardisedMOL) ? $standardisedMOL['inchikey'] : null; - $molecule->save(); - } - if ($molecule->canonical_smiles) { - $cas = $this->fetchCAS($molecule->canonical_smiles); - $molecule->cas = $cas; - $molecule->save(); + $standardisedMOL = $this->standardizeMolecule($molecule->sdf); + $molecule->canonical_smiles = array_key_exists('canonical_smiles', $standardisedMOL) ? $standardisedMOL['canonical_smiles'] : null; + $molecule->standard_inchi = array_key_exists('inchi', $standardisedMOL) ? $standardisedMOL['inchi'] : null; + $molecule->inchi_key = array_key_exists('canonicalinchikey_smiles', $standardisedMOL) ? $standardisedMOL['inchikey'] : null; + $molecule->save(); + } + if ($molecule->canonical_smiles) { + $cas = $this->fetchCAS($molecule->canonical_smiles); + $molecule->cas = $cas; + $molecule->save(); + } + + $progressBar->advance(); } - } + }); + + $progressBar->finish(); + $this->newLine(); + $this->info('Molecule sanitization completed successfully!'); } protected function fetchPubChemIUPACProperties($inchi) @@ -98,22 +112,38 @@ protected function fetchPubChemIUPACProperties($inchi) protected function fetchCAS($smiles) { try { - $ccBase = rtrim(config('services.common_chemistry.base_url'), '/'); - $ccApi = trim(config('services.common_chemistry.api_path'), '/'); - $response = Http::get($ccBase.'/'.$ccApi.'/search', [ + $ccBase = rtrim(config('services.cas.base_url'), '/'); + $apiToken = config('services.cas.api_token'); + + if (! $apiToken) { + $this->error('CAS API token not configured'); + + return null; + } + + $response = Http::withHeaders([ + 'X-API-KEY' => $apiToken, + ])->get($ccBase.'/search', [ 'q' => $smiles, ]); + if (! $response->failed()) { $data = $response->json(); - if ($data['count'] > 0) { + if (isset($data['count']) && $data['count'] > 0) { $cas = $data['results'][0]['rn']; return $cas; } + } else { + $this->warn('CAS API failed with status: '.$response->status().' for molecule'); } } catch (\Illuminate\Http\Client\ConnectionException $e) { - echo 'timed out: '.$smiles; + $this->warn('CAS API connection timeout for molecule'); + } catch (\Exception $e) { + $this->error('Error fetching CAS: '.$e->getMessage()); } + + return null; } protected function standardizeMolecule($mol) @@ -124,7 +154,7 @@ protected function standardizeMolecule($mol) return $response->json(); } catch (\Illuminate\Http\Client\ConnectionException $e) { - echo 'timed out: '.$mol; + $this->warn('Chemistry standardize API timeout'); } } } diff --git a/app/Http/Controllers/CasController.php b/app/Http/Controllers/CasController.php new file mode 100644 index 00000000..fa8981f4 --- /dev/null +++ b/app/Http/Controllers/CasController.php @@ -0,0 +1,92 @@ +validate([ + 'cas_rn' => 'required|string|max:20', + ]); + + $casNumber = $request->input('cas_rn'); + $token = config('services.cas.api_token') ?? env('CAS_API_TOKEN'); + $baseUrl = config('services.cas.base_url') ?? env('COMMON_CHEMISTRY_URL', self::DEFAULT_BASE_URL); + + if (! $token) { + Log::error('CAS API token not configured'); + + return response()->json([ + 'error' => 'CAS API token not configured', + ], 500); + } + + try { + $response = Http::timeout(self::REQUEST_TIMEOUT) + ->withHeaders([ + 'X-API-KEY' => $token, + 'Accept' => 'application/json', + 'Content-Type' => 'application/json', + ]) + ->get("{$baseUrl}/detail", [ + 'cas_rn' => $casNumber, + ]); + + if ($response->successful()) { + return response()->json($response->json()); + } + + // Handle specific error cases + if ($response->status() === 404) { + return response()->json([ + 'error' => "Details not found for CAS number {$casNumber}. Please enter a valid CAS Registry Number.", + ], 404); + } + + if ($response->status() === 401) { + return response()->json([ + 'error' => 'API authentication failed - invalid or missing CAS API token', + ], 401); + } + + if ($response->status() === 403) { + return response()->json([ + 'error' => 'Access forbidden - check CAS API token permissions', + ], 403); + } + + if ($response->status() === 429) { + return response()->json([ + 'error' => 'Rate limit exceeded - please wait before making another request', + ], 429); + } + + return response()->json([ + 'error' => 'CAS API server error - please try again later', + ], $response->status()); + + } catch (\Exception $e) { + Log::error('CAS API Exception', [ + 'message' => $e->getMessage(), + 'cas_number' => $casNumber, + ]); + + return response()->json([ + 'error' => 'CAS API server error - please try again later', + ], 500); + } + } +} diff --git a/config/services.php b/config/services.php index 88e0bd2e..efc590b8 100644 --- a/config/services.php +++ b/config/services.php @@ -48,12 +48,13 @@ // Allow overriding the PUG REST path if needed 'pug_rest_path' => env('PUBCHEM_PUG_PATH', '/rest/pug'), ], - 'common_chemistry' => [ - 'base_url' => env('COMMON_CHEMISTRY_URL', 'https://commonchemistry.cas.org'), - 'api_path' => env('COMMON_CHEMISTRY_API_PATH', '/api'), - ], 'chemistry_standardize' => [ 'url' => env('CHEMISTRY_STANDARDIZE_URL', 'https://api.cheminf.studio/latest/chem/standardize'), ], + 'cas' => [ + 'api_token' => env('CAS_API_TOKEN'), + 'base_url' => env('COMMON_CHEMISTRY_URL', 'https://commonchemistry.cas.org/api'), + ], + ]; diff --git a/public/build/manifest.json b/public/build/manifest.json index 11b58348..b6f31c9c 100644 --- a/public/build/manifest.json +++ b/public/build/manifest.json @@ -1,513 +1,524 @@ { - "_AccessDialogue-ik0ZUjMt.js": { - "file": "assets/AccessDialogue-ik0ZUjMt.js", + "_AccessDialogue-CmRWCSId.js": { + "file": "assets/AccessDialogue-CmRWCSId.js", "name": "AccessDialogue", "imports": [ "resources/js/app.js", - "_ActionMessage-en-kdd4A.js", - "_Button-BeZ53GAN.js", - "_Input-YhVrcc3z.js", - "_InputError-_cziYJpt.js", - "_Label-UsCugFRJ.js", - "_ToolTip-nolQgoq4.js", - 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"file": "assets/Activity-Dj19hagn.js", + "file": "assets/Activity-DVtf11Lv.js", "name": "Activity", "src": "resources/js/Pages/Study/Partials/Activity.vue", "isDynamicEntry": true, "imports": [ "resources/js/app.js", - "_XMarkIcon-BlHATxl7.js", - "_transition-BBPlwnLi.js", - "_portal-BN7pnaLs.js", - "_use-outside-click-B2dJh7J0.js", - "_hidden-CqBIuuIi.js", + "_XMarkIcon-DbRu9S20.js", + "_transition-Bywo_EjD.js", + "_portal-zqSGPRwE.js", + "_use-outside-click-COymWbdY.js", + "_hidden-Bz-eybui.js", "_micro-task-CxIZtCgj.js", - "_description-DcnxNVih.js" + "_description-zSg19fXS.js" ] }, "resources/js/Pages/Study/Partials/Create.vue": { - "file": "assets/Create-C5FePIWm.js", + "file": "assets/Create-CUCHZF8m.js", "name": "Create", "src": "resources/js/Pages/Study/Partials/Create.vue", "isDynamicEntry": true, "imports": [ - "_DialogModal-D90r7WOa.js", - "_SecondaryButton-DN-3UxyP.js", - "_Button-BeZ53GAN.js", - "_InputError-_cziYJpt.js", + "_DialogModal-C_jQV6cQ.js", + "_SecondaryButton-CEPsOuZB.js", + "_Button-CDBxb6x8.js", + "_InputError-Bq6mbTW3.js", "resources/js/app.js", - 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"_use-text-value-Bz3IoE8a.js", - "_form-M9Q1t-4r.js", - "_XMarkIcon-BlHATxl7.js", - "_FlashMessages-BWK0DmX4.js", - "_AnnouncementBanner-DT1-C9Zs.js", + "_description-zSg19fXS.js", + "_ToolTip-tz4DL0Vl.js", + "_use-text-value--_X_TXkd.js", + "_form-hbU7ivqE.js", + "_XMarkIcon-DbRu9S20.js", + "_FlashMessages-DwOEal7U.js", + "_AnnouncementBanner-BXZ3u3vr.js", "resources/js/Pages/Project/Partials/Create.vue", - "_switch-BC4tMLrX.js", - "_Modal-DgpRXIz_.js", + "_switch-MJ_b_OD-.js", + "_Modal-D61CKu2W.js", "resources/js/Pages/Study/Partials/Create.vue", - "_ConfirmationModal-kI7bXJ7P.js", - "_DangerButton-DQvgNoGf.js" + "_ConfirmationModal-CCL_ECcJ.js", + "_DangerButton-CjzdR-BN.js" ] }, "resources/js/Pages/Welcome.vue": { - "file": "assets/Welcome-ETa99rTk.js", + "file": "assets/Welcome-C_vCXEV7.js", "name": "Welcome", "src": "resources/js/Pages/Welcome.vue", "isDynamicEntry": true, "imports": [ "resources/js/app.js", - "_ApplicationLogo-CyFTWMH_.js", - "_ProjectCard-BIH2uWNr.js", - "_StructureSearch-DnmY8xCK.js", - "_ToolTip-nolQgoq4.js", - "_FlashMessages-BWK0DmX4.js", - "_CircleStackIcon-CLKdXbYt.js", - "_XMarkIcon-BlHATxl7.js", - "_MagnifyingGlassIcon-DcGwaQES.js", - "_Tag-C0ErVfEP.js", - "_ScaleIcon-D-U9hhEq.js", - "_transition-BBPlwnLi.js", - "_portal-BN7pnaLs.js", - "_use-outside-click-B2dJh7J0.js", - "_hidden-CqBIuuIi.js", + "_ApplicationLogo-DYFr7BLm.js", + "_ProjectCard-DzWfUkKR.js", + "_StructureSearch-CRXoMpsa.js", + "_ToolTip-tz4DL0Vl.js", + "_FlashMessages-DwOEal7U.js", + "_CircleStackIcon-DP236pKy.js", + "_XMarkIcon-DbRu9S20.js", + "_MagnifyingGlassIcon-DJJrSKqN.js", + "_Tag-B7nzd99-.js", + "_ScaleIcon-RUfkP89l.js", + "_transition-Bywo_EjD.js", + "_portal-zqSGPRwE.js", + "_use-outside-click-COymWbdY.js", + "_hidden-Bz-eybui.js", "_micro-task-CxIZtCgj.js", - "_description-DcnxNVih.js", - "_use-text-value-Bz3IoE8a.js" + "_description-zSg19fXS.js", + "_use-text-value--_X_TXkd.js" ] }, "resources/js/app.js": { - "file": "assets/app-BjT44t0T.js", + "file": "assets/app-2iakyDsC.js", "name": "app", "src": "resources/js/app.js", "isEntry": true, @@ -3275,7 +3275,7 @@ "resources/js/Pages/Welcome.vue" ], "css": [ - "assets/app-C76kSpTX.css" + "assets/app-B0SkGexY.css" ] } } \ No newline at end of file diff --git a/resources/js/Pages/Upload.vue b/resources/js/Pages/Upload.vue index 2ee4007b..6a04dc17 100644 --- a/resources/js/Pages/Upload.vue +++ b/resources/js/Pages/Upload.vue @@ -1499,115 +1499,192 @@ Input - -
+ +
+ +
+ + +
-

- Paste - SMILES, - MOL, - or - SDF - content - below - or - drag - and - drop - .mol/.sdf - files -

- Auto-detects - and - loads - format - automatically +

+ Paste + SMILES, + MOL, + or + SDF + content + below + or + drag + and + drop + .mol/.sdf + files +

+
+ Auto-detects + and + loads + format + automatically +
+
- -
-
- +
+ +
- Clear - + Detected: + {{ + detectedFormat + }} +
+
+
-
- Detected: - {{ - detectedFormat - }} + +
+
+
+
+

+ Enter a CAS Registry Number to import chemical structure +

+
+ Format: XXX-XX-X (e.g., 58-08-2 for Caffeine) +
+
+ +
+
+ +
+ +
+ +
+ +
@@ -2211,6 +2288,12 @@ export default { percentage: 100, editor: null, + // Chemical input tabs and CAS support + activeInputTab: "structure", // "structure" or "cas" + casInput: "", + casLoading: false, + casError: "", + showPrimer: false, busy: false, @@ -2348,6 +2431,14 @@ export default { this.percentage = newMax; } }, + activeInputTab(newTab, oldTab) { + // Clear errors when switching tabs + if (newTab === 'structure' && oldTab === 'cas') { + this.casError = ""; + } else if (newTab === 'cas' && oldTab === 'structure') { + this.errorMessage = ""; + } + }, }, mounted() { const urlSearchParams = new URLSearchParams(window.location.search); @@ -3214,6 +3305,7 @@ export default { } }, loadStructure() { + console.log("loadStructure method called.."); this.errorMessage = ""; if (!this.chemicalInput || this.chemicalInput.trim() === "") { @@ -3292,6 +3384,138 @@ export default { } }, + clearCasInput() { + this.casInput = ""; + this.casError = ""; + }, + + async fetchFromCAS(casNumber) { + try { + // Use backend API proxy to avoid CORS issues + const response = await axios.get('/cas/detail', { + params: { + cas_rn: casNumber + }, + timeout: 30000, // 30 second timeout + }); + + return response.data; + } catch (error) { + // Use error message from backend controller + const errorMessage = error.response?.data?.error || + error.response?.data?.message || + 'CAS API server error - please try again later'; + throw new Error(errorMessage); + } + }, + + async importFromCAS() { + if (!this.casInput.trim()) { + this.casError = "Please enter a CAS Registry Number"; + return; + } + + const casNumber = this.casInput.trim(); + + this.casLoading = true; + this.casError = ""; + + try { + // Fetch data from CAS Common Chemistry API + const casData = await this.fetchFromCAS(casNumber); + + // Validate that we have the required data + if (!casData.smile && !casData.canonicalSmile) { + this.casError = `No structural data (SMILES) available for CAS number ${casNumber}`; + return; + } + + // Process the CAS response + this.processCASResponse(casData); + + } catch (error) { + // Use error messages from backend controller + this.casError = error.message; + } finally { + this.casLoading = false; + } + }, + + processCASResponse(casData) { + try { + // Extract SMILES from CAS response + let smiles = casData.smile || casData.canonicalSmile; + + if (!smiles) { + this.casError = "No SMILES data available for this CAS number"; + return; + } + + // Clear any existing errors + this.errorMessage = ""; + this.casError = ""; + + // Set the chemical input to the SMILES from CAS + this.chemicalInput = smiles; + this.detectedFormat = "SMILES (from CAS)"; + + // Switch to structure tab to show the loaded molecule + this.switchToStructureTab(); + + // Load the structure using existing workflow + if (this.editor) { + this.editor.setSmiles(smiles); + } + + // Use existing standardization workflow + this.processCASMolecule(casData, smiles); + + } catch (error) { + this.casError = "Failed to process CAS response data"; + } + }, + + async processCASMolecule(casData, smiles) { + try { + // Create a molecule object from SMILES to standardize + let mol = OCL.Molecule.fromSmiles(smiles); + let molfile = mol.toMolfile(); + + // Use existing standardization workflow + const response = await this.standardizeMolecules(molfile); + + // Add CAS-specific data to the standardized molecule + const standardizedMol = response.data; + standardizedMol.cas_number = casData.rn; + standardizedMol.cas_name = casData.name; + standardizedMol.molecular_formula = casData.molecularFormula?.replace(/<[^>]*>/g, '') || standardizedMol.molecular_formula; + + // Add synonyms if available + if (casData.synonyms && casData.synonyms.length > 0) { + standardizedMol.synonyms = casData.synonyms.slice(0, 5); // Limit to first 5 synonyms + } + + // Integrate with existing molecule association workflow + if (this.selectedStudy) { + this.associateMoleculeToStudy(standardizedMol, this.selectedStudy); + + // Clear CAS input after successful association + this.clearCasInput(); + + // Show success message + this.$emit('show-notification', { + type: 'success', + message: `Successfully imported ${casData.name} (CAS: ${casData.rn}) from CAS Registry` + }); + } else { + this.casError = "Please select a study before importing molecules"; + } + + } catch (error) { + this.casError = `Failed to standardize molecule: ${error.message}`; + } + }, + handlePaste() { // Allow default paste behavior, then auto-load structure this.$nextTick(() => { @@ -3352,6 +3576,19 @@ export default { } }, + // Tab switching methods with error clearing + switchToStructureTab() { + this.activeInputTab = "structure"; + // Clear CAS-related errors when switching away from CAS tab + this.casError = ""; + }, + + switchToCasTab() { + this.activeInputTab = "cas"; + // Clear structure-related errors when switching away from structure tab + this.errorMessage = ""; + }, + // Legacy method name for backward compatibility loadSmiles() { this.loadStructure(); diff --git a/routes/web.php b/routes/web.php index c9822f21..690c5fd1 100644 --- a/routes/web.php +++ b/routes/web.php @@ -10,6 +10,7 @@ use App\Http\Controllers\Auth\MyWelcomeController; use App\Http\Controllers\Auth\SocialController; use App\Http\Controllers\AuthorController; +use App\Http\Controllers\CasController; use App\Http\Controllers\CitationController; use App\Http\Controllers\DashboardController; use App\Http\Controllers\DatasetController; @@ -160,6 +161,9 @@ Route::get('upload', [UploadController::class, 'upload'])->name('upload'); Route::get('publish/{draft}', [UploadController::class, 'publish'])->name('publish'); + // CAS Common Chemistry API Proxy + Route::get('/cas/detail', [CasController::class, 'fetchCasData'])->name('cas.detail'); + Route::prefix('dashboard')->group(function () { Route::get('ssubmission', [DashboardController::class, 'dashboard']) ->name('submission'); From 3043071e4b549d70b530ae7c289c6ce158f51f37 Mon Sep 17 00:00:00 2001 From: Nisha Sharma Date: Thu, 9 Oct 2025 11:27:09 +0200 Subject: [PATCH 02/75] run formatting --- resources/js/Pages/Upload.vue | 215 ++++++++++++++++++++++++---------- 1 file changed, 156 insertions(+), 59 deletions(-) diff --git a/resources/js/Pages/Upload.vue b/resources/js/Pages/Upload.vue index 6a04dc17..5afa227b 100644 --- a/resources/js/Pages/Upload.vue +++ b/resources/js/Pages/Upload.vue @@ -1500,35 +1500,52 @@ -
-