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Merge pull request #910 from NFDI4Chem/development
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| <?php | ||
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| namespace App\Console\Commands; | ||
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| use Illuminate\Console\Command; | ||
| use Illuminate\Support\Facades\DB; | ||
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| class IndexMolecules extends Command | ||
| { | ||
| /** | ||
| * The name and signature of the console command. | ||
| * | ||
| * @var string | ||
| */ | ||
| protected $signature = 'nmrxiv:index-molecules'; | ||
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| /** | ||
| * The console command description. | ||
| * | ||
| * @var string | ||
| */ | ||
| protected $description = 'Reindex molecules'; | ||
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| /** | ||
| * Execute the console command. | ||
| */ | ||
| public function handle() | ||
| { | ||
| return DB::transaction(function () { | ||
| DB::statement('DROP TABLE IF EXISTS mols, fps'); | ||
| DB::statement('create extension if not exists rdkit'); | ||
| DB::statement('select * into mols from (select id,mol_from_smiles(canonical_smiles::cstring) m from molecules) tmp where m is not null'); | ||
| DB::statement('create index molidx on mols using gist(m)'); | ||
| DB::statement('alter table mols add primary key (id)'); | ||
| DB::statement('select id, torsionbv_fp(m) as torsionbv,morganbv_fp(m) as mfp2, featmorganbv_fp(m) as ffp2 into fps from mols'); | ||
| DB::statement('create index fps_ttbv_idx on fps using gist(torsionbv)'); | ||
| DB::statement('create index fps_mfp2_idx on fps using gist(mfp2)'); | ||
| DB::statement('create index fps_ffp2_idx on fps using gist(ffp2)'); | ||
| DB::statement('alter table fps add primary key (id)'); | ||
| }); | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,22 @@ | ||
| <?php | ||
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| namespace App\Http\Controllers\Admin; | ||
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| use App\Http\Controllers\Controller; | ||
| use App\Models\Dataset; | ||
| use Inertia\Inertia; | ||
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| class CurationController extends Controller | ||
| { | ||
| public function spectra() | ||
| { | ||
| return Inertia::render('Console/Spectra/Index'); | ||
| } | ||
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| public function snapshots() | ||
| { | ||
| return Inertia::render('Console/Spectra/Snapshot', [ | ||
| 'datasets' => Dataset::where('has_nmrium', 1)->where('dataset_photo_path', null)->pluck('id')->all(), | ||
| ]); | ||
| } | ||
| } |
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