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Implemented Reaction Page (#5)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#5
This commit is contained in:
jebus
2025-06-28 06:40:58 +12:00
parent 6eb1d1bd65
commit 9950112311
2 changed files with 88 additions and 2 deletions
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13
epdb/models.py
View File

@ -612,6 +612,19 @@ class Reaction(EnviPathModel, AliasMixin, ScenarioMixin):
r.save()
return r
def smirks(self):
return f"{'.'.join([cs.smiles for cs in self.educts.all()])}>>{'.'.join([cs.smiles for cs in self.products.all()])}"
@property
def as_svg(self):
return IndigoUtils.smirks_to_svg(self.smirks(), False, width=800, height=400)
@property
def related_pathways(self):
return Pathway.objects.filter(
id__in=Edge.objects.filter(edge_label=self).values('pathway_id')).order_by('name')
class Pathway(EnviPathModel, AliasMixin, ScenarioMixin):
package = models.ForeignKey('epdb.Package', verbose_name='Package', on_delete=models.CASCADE, db_index=True)

77
templates/objects/reaction.html
View File

@ -23,10 +23,83 @@
</ul>
</div>
</div>
<div class="panel-body">
<p> {{ reaction.description }} </p>
<!-- Description -->
<div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
<h4 class="panel-title">
<a id="reaction-desc-link" data-toggle="collapse" data-parent="#reaction-detail"
href="#reaction-desc">Description</a>
</h4>
</div>
<div id="reaction-desc" class="panel-collapse collapse in">
<div class="panel-body list-group-item">
{{ reaction.description }}
</div>
</div>
<!-- Image -->
<div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
<h4 class="panel-title">
<a id="reaction-image-link" data-toggle="collapse" data-parent="#reaction-detail"
href="#reaction-image">Image Representation</a>
</h4>
</div>
<div id="reaction-image" class="panel-collapse collapse in">
<div class="panel-body list-group-item">
<div id="image-div" align="center">
{{ reaction.as_svg|safe }}
</div>
</div>
</div>
<!-- Reaction Description -->
<div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
<h4 class="panel-title">
<a id="reaction-description-link" data-toggle="collapse" data-parent="#reaction-description-detail"
href="#reaction-description-smiles">Reaction Description</a>
</h4>
</div>
<div id="reaction-description-smiles" class="panel-collapse collapse in">
<div class="panel-body list-group-item">
{% for educt in reaction.educts.all %}
<a class="btn btn-default" href="{{ educt.url }}">{{ educt.name }}</a>
{% endfor %}
<span class="glyphicon glyphicon-arrow-right" style="margin-left:5em;margin-right:5em;" aria-hidden="true"></span>
{% for product in reaction.products.all %}
<a class="btn btn-default" href="{{ product.url }}">{{ product.name }}</a>
{% endfor %}
</div>
</div>
<!-- SMIRKS -->
<div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
<h4 class="panel-title">
<a id="reaction-smirks-link" data-toggle="collapse" data-parent="#reaction-detail"
href="#reaction-smirks">SMIRKS Representation</a>
</h4>
</div>
<div id="reaction-smirks" class="panel-collapse collapse in">
<div class="panel-body list-group-item">
{{ reaction.smirks }}
</div>
</div>
<!-- Pathways -->
<div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
<h4 class="panel-title">
<a id="reaction-pathway-link" data-toggle="collapse" data-parent="#reaction-detail"
href="#reaction-pathway">Pathways</a>
</h4>
</div>
<div id="reaction-pathway" class="panel-collapse collapse in">
<div class="panel-body list-group-item">
{% for r in reaction.related_pathways %}
<a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
{% endfor %}
</div>
</div>
</div>
</div>
{% endblock content %}