From ac1825540511223c5e81ad10362756ce5b3d8386 Mon Sep 17 00:00:00 2001 From: Venkata Chandra Sekhar Nainala Date: Mon, 3 Jun 2024 09:52:38 +0200 Subject: [PATCH] fix: OCL loading issue fix --- resources/js/app.js | 5 +- .../views/livewire/molecule-details.blade.php | 366 ++++++++++-------- resources/views/livewire/search.blade.php | 4 +- 3 files changed, 207 insertions(+), 168 deletions(-) diff --git a/resources/js/app.js b/resources/js/app.js index 575eb2d8..51383765 100644 --- a/resources/js/app.js +++ b/resources/js/app.js @@ -1 +1,4 @@ -import "./bootstrap"; \ No newline at end of file +import "./bootstrap"; + +import OCL from "openchemlib/full"; +window.OCL = OCL; diff --git a/resources/views/livewire/molecule-details.blade.php b/resources/views/livewire/molecule-details.blade.php index 39013738..bacbeb2e 100644 --- a/resources/views/livewire/molecule-details.blade.php +++ b/resources/views/livewire/molecule-details.blade.php @@ -7,7 +7,7 @@ class="mx-auto max-w-3xl px-4 sm:px-6 md:flex md:items-center md:justify-between

{{ $molecule->identifier }}

- {{ $molecule->name ? $molecule->name : $molecule->iupac_name}} + {{ $molecule->name ? $molecule->name : $molecule->iupac_name }}

Created on · Last @@ -15,109 +15,123 @@ class="mb-2 text-2xl break-all font-bold leading-7 break-words text-gray-900 sm: - @if($molecule->properties) -

-
-
-
NPLikeness -
- NP Likeness Score: The likelihood of the compound to be a natural - product, ranges from -5 (less likely) to 5 (very likely). + @if ($molecule->properties) +
+
+
+
NPLikeness +
+ NP Likeness Score: The likelihood of the compound to be a + natural + product, ranges from -5 (less likely) to 5 (very likely). +
+
+
+
+
+ @foreach (range(0, ceil(npScore($molecule->properties->np_likeness))) as $i) +
+ @endforeach +
+ {{ $molecule->properties->np_likeness }} +
-
-
-
-
- @foreach (range(0, ceil(npScore($molecule->properties->np_likeness))) as $i) -
- @endforeach -
- {{ $molecule->properties->np_likeness }} -
-
-
-
-
Annotation Level
-
- @for ($i = 0; $i < $molecule->annotation_level; $i++) - ★ - @endfor - @for ($i = $molecule->annotation_level; $i < 5; $i++) - ☆ - @endfor +
+
+
Annotation Level
+
+ @for ($i = 0; $i < $molecule->annotation_level; $i++) + ★ + @endfor + @for ($i = $molecule->annotation_level; $i < 5; $i++) + ☆ + @endfor +
-
-
-
-
Mol. Weight
-
{{ $molecule->properties->molecular_weight }}
+
+
+
Mol. Weight
+
{{ $molecule->properties->molecular_weight }}
+
-
-
-
-
Mol. Formula
-
{{ $molecule->properties->molecular_formula }}
+
+
+
Mol. Formula
+
{{ $molecule->properties->molecular_formula }}
+
-
-
-
+ + @endif
- @if ($molecule->organisms && count($molecule->organisms) > 0) -
-
-
-

- Organisms

-
-
-
+ @if ($molecule->organisms && count($molecule->organisms) > 0) +
+
+
+

+ Organisms

+
+
+
+
-
-
+ @endif - @if ($molecule->geo_locations && count($molecule->geo_locations) > 0) -
-
-
-

- Geolocations

-
-
-
+ @if ($molecule->geo_locations && count($molecule->geo_locations) > 0) +
+
+
+

+ Geolocations

+
+
+
    @foreach ($molecule->geo_locations as $geo_location) @if ($geo_location != '') @@ -130,10 +144,10 @@ class="mx-auto mt-8 grid max-w-3xl grid-cols-1 gap-6 sm:px-6 lg:max-w-7xl lg:gri @endif @endforeach
+
-
-
+ @endif
@@ -161,7 +175,7 @@ class="text-sm font-medium text-gray-500 sm:flex sm:justify-between"> Name
- {{ $molecule->name ? $molecule->name : '-' }} + {{ $molecule->name ? $molecule->name : '-' }}
@@ -199,16 +213,17 @@ class="text-sm font-medium text-gray-500 sm:flex sm:justify-between"> {{ $molecule->canonical_smiles }}
- @if($molecule->properties) -
-
-
Murcko Framework + @if ($molecule->properties) +
+
+
Murcko + Framework +
+
+
+ {{ $molecule->properties->murko_framework }}
-
- {{ $molecule->properties->murko_framework }} -
-
@endif
@@ -263,90 +278,111 @@ class="text-sm relative mr-2 inline-flex items-center rounded-md border border-g
- @if($molecule->properties) -
-
-
-
-

Molecular Properties -

+ @if ($molecule->properties) +
+
+
+
+

Molecular + Properties +

+
+
+
+
    +
  • Total + atom number : {{ $molecule->properties->total_atom_count }} +
    • +
  • Heavy + atom number : + {{ $molecule->properties->heavy_atom_count }}
    • +
  • Aromatic Ring Count : + {{ $molecule->properties->aromatic_rings_count }}
    • +
  • Rotatable Bond count : + {{ $molecule->properties->rotatable_bond_count }}
    • +
  • Minimal number of rings + : {{ $molecule->properties->number_of_minimal_rings }}
    • +
  • Formal Charge : + {{ $molecule->properties->total_atom_count }}
    • +
  • Contains Sugar : + {{ $molecule->properties->contains_sugar ? 'True' : 'False' }} +
    • +
  • Contains Ring Sugars : + {{ $molecule->properties->contains_ring_sugars ? 'True' : 'False' }} +
    • +
  • Contains Linear Sugars + : + {{ $molecule->properties->contains_linear_sugars ? 'True' : 'False' }} +
    • +
+
+
-
-
-
    -
  • Total - atom number : {{ $molecule->properties->total_atom_count }}
    • -
  • Heavy - atom number : - {{ $molecule->properties->heavy_atom_count }}
    • +
+
+ +
+
+
+
+

Molecular + Descriptors +

+
+
+
  • Aromatic Ring Count : - {{ $molecule->properties->aromatic_rings_count }}
    • + class="ml-3 text-base text-gray-500">NP-likeness scores : + {{ $molecule->properties->np_likeness }} +
  • Alogp + : + {{ $molecule->properties->alogp }}
  • Rotatable Bond count : - {{ $molecule->properties->rotatable_bond_count }}
    • + class="ml-3 text-base text-gray-500">TopoPSA : + {{ $molecule->properties->topological_polar_surface_area }} +
  • Fsp3 + : + {{ $molecule->properties->total_atom_count }}
  • Minimal number of rings - : {{ $molecule->properties->number_of_minimal_rings }}
    • + class="ml-3 text-base text-gray-500">Hydrogen + Bond Acceptor Count + : {{ $molecule->properties->hydrogen_bond_acceptors }}
  • Formal Charge : - {{ $molecule->properties->total_atom_count }}
    • + class="ml-3 text-base text-gray-500">Hydrogen + Bond Donor Count : + {{ $molecule->properties->hydrogen_bond_donors }} +
  • Contains Sugar : - {{ $molecule->properties->contains_sugar ? "True" : "False" }}
    • + class="ml-3 text-base text-gray-500">Lipinski + Hydrogen Bond + Acceptor Count : + {{ $molecule->properties->hydrogen_bond_acceptors_lipinski }} +
  • Contains Ring Sugars : - {{ $molecule->properties->contains_ring_sugars ? "True" : "False" }}
    • + class="ml-3 text-base text-gray-500">Lipinski + Hydrogen Bond Donor + Count : + {{ $molecule->properties->hydrogen_bond_donors_lipinski }} +
  • Contains Linear Sugars - : {{ $molecule->properties->contains_linear_sugars ? "True" : "False" }}
    • + class="ml-3 text-base text-gray-500">Lipinski + RO5 Violations : + {{ $molecule->properties->lipinski_rule_of_five_violations }} +
-
-
- -
-
-
-
-

Molecular Descriptors -

-
-
-
    -
  • NP-likeness scores : - {{ $molecule->properties->np_likeness }}
    • -
  • Alogp : - {{ $molecule->properties->alogp }}
    • -
  • TopoPSA : - {{ $molecule->properties->topological_polar_surface_area }}
    • -
  • Fsp3 : - {{ $molecule->properties->total_atom_count }}
    • -
  • Hydrogen - Bond Acceptor Count - : {{ $molecule->properties->hydrogen_bond_acceptors }}
    • -
  • Hydrogen - Bond Donor Count : {{ $molecule->properties->hydrogen_bond_donors }} -
    • -
  • Lipinski - Hydrogen Bond - Acceptor Count : - {{ $molecule->properties->hydrogen_bond_acceptors_lipinski }}
    • -
  • Lipinski - Hydrogen Bond Donor - Count : {{ $molecule->properties->hydrogen_bond_donors_lipinski }} -
    • -
  • Lipinski - RO5 Violations : - {{ $molecule->properties->lipinski_rule_of_five_violations }}
    • -
-
-
-
-
+ @endif
diff --git a/resources/views/livewire/search.blade.php b/resources/views/livewire/search.blade.php index 0db50cc2..d86101a2 100644 --- a/resources/views/livewire/search.blade.php +++ b/resources/views/livewire/search.blade.php @@ -68,7 +68,7 @@ class="rounded-md text-gray-900 bg-white mr-3 py-3 px-2 text-gray-400 hover:bg-g d="M10.5 6h9.75M10.5 6a1.5 1.5 0 1 1-3 0m3 0a1.5 1.5 0 1 0-3 0M3.75 6H7.5m3 12h9.75m-9.75 0a1.5 1.5 0 0 1-3 0m3 0a1.5 1.5 0 0 0-3 0m-3.75 0H7.5m9-6h3.75m-3.75 0a1.5 1.5 0 0 1-3 0m3 0a1.5 1.5 0 0 0-3 0m-9.75 0h9.75" /> -
+ --}}
{{--