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This commit is contained in:
Tim Lorsbach
2026-04-21 10:26:35 +02:00
parent 4012ac356b
commit 170f00504f
28 changed files with 653 additions and 69 deletions

View File

@ -1,20 +0,0 @@
# Generated by Django 6.0.3 on 2026-04-14 19:07
import django.db.models.deletion
from django.db import migrations, models
class Migration(migrations.Migration):
dependencies = [
('bayer', '0002_initial'),
('epdb', '0023_alter_compoundstructure_options_and_more'),
]
operations = [
migrations.AddField(
model_name='package',
name='data_pool',
field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.group', verbose_name='Data pool'),
),
]

View File

@ -1,4 +1,4 @@
# Generated by Django 6.0.3 on 2026-04-15 20:03 # Generated by Django 6.0.3 on 2026-04-17 21:22
import django.db.models.deletion import django.db.models.deletion
from django.db import migrations, models from django.db import migrations, models
@ -7,7 +7,7 @@ from django.db import migrations, models
class Migration(migrations.Migration): class Migration(migrations.Migration):
dependencies = [ dependencies = [
('bayer', '0003_package_data_pool'), ('bayer', '0002_initial'),
('epdb', '0023_alter_compoundstructure_options_and_more'), ('epdb', '0023_alter_compoundstructure_options_and_more'),
] ]
@ -26,10 +26,16 @@ class Migration(migrations.Migration):
name='PESStructure', name='PESStructure',
fields=[ fields=[
('compoundstructure_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.compoundstructure')), ('compoundstructure_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.compoundstructure')),
('pes_link', models.URLField(verbose_name='PES Link')),
], ],
options={ options={
'abstract': False, 'abstract': False,
}, },
bases=('epdb.compoundstructure',), bases=('epdb.compoundstructure',),
), ),
migrations.AddField(
model_name='package',
name='data_pool',
field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.group', verbose_name='Data pool'),
),
] ]

View File

@ -1,19 +0,0 @@
# Generated by Django 6.0.3 on 2026-04-16 08:43
from django.db import migrations, models
class Migration(migrations.Migration):
dependencies = [
('bayer', '0004_pescompound_pesstructure'),
]
operations = [
migrations.AddField(
model_name='pesstructure',
name='pes_link',
field=models.URLField(default=None, verbose_name='PES Link'),
preserve_default=False,
),
]

View File

@ -15,6 +15,7 @@ from epdb.models import (
SimpleAmbitRule, SimpleAmbitRule,
SimpleRDKitRule, SimpleRDKitRule,
) )
from utilities.chem import FormatConverter
class Package(EnviPathModel): class Package(EnviPathModel):
@ -114,7 +115,9 @@ class PESCompound(Compound):
# Check if we find a direct match for a given pes_link # Check if we find a direct match for a given pes_link
if PESStructure.objects.filter(pes_link=pes_url, compound__package=package).exists(): if PESStructure.objects.filter(pes_link=pes_url, compound__package=package).exists():
return PESStructure.objects.get(pes_link=pes_url, compound__package=package).compound # Due to normalization we might end up in having multiple structures
# All of them point to the same compound -> pick any
return PESStructure.objects.filter(pes_link=pes_url, compound__package=package).first().compound
# Generate Compound # Generate Compound
c = PESCompound() c = PESCompound()
@ -135,19 +138,37 @@ class PESCompound(Compound):
c.save() c.save()
molfile = pes_data.get("representativeStructures", [{}])[0].get("ctab")
if molfile is None:
raise ValueError("PES data does not contain a valid mol file!")
smiles = FormatConverter.to_smiles(FormatConverter.from_molfile(molfile))
standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
is_standardized = standardized_smiles == smiles is_standardized = standardized_smiles == smiles
if not is_standardized: if not is_standardized:
_ = CompoundStructure.create( _ = PESStructure.create(
c, c,
pes_url,
molfile,
standardized_smiles, standardized_smiles,
name="Normalized structure of {}".format(name), name="Normalized structure of {}".format(name),
description="{} (in its normalized form)".format(description), description="{} (in its normalized form)".format(description),
normalized_structure=True, normalized_structure=True,
) )
cs = CompoundStructure.create(
c, smiles, name=name, description=description, normalized_structure=is_standardized cs = PESStructure.create(
c,
pes_url,
molfile,
smiles,
name=name,
description=description,
normalized_structure=is_standardized
) )
c.default_structure = cs c.default_structure = cs
@ -159,6 +180,53 @@ class PESCompound(Compound):
class PESStructure(CompoundStructure): class PESStructure(CompoundStructure):
pes_link = models.URLField(blank=False, null=False, verbose_name="PES Link") pes_link = models.URLField(blank=False, null=False, verbose_name="PES Link")
@staticmethod
@transaction.atomic
def create(
compound: Compound,
pes_link: str,
mol_file: str,
smiles: str,
name: str = None,
description: str = None,
*args,
**kwargs
):
if compound.pk is None:
raise ValueError("Unpersisted Compound! Persist compound first!")
cs = PESStructure()
# Clean for potential XSS
if name is not None:
cs.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
if description is not None:
cs.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
cs.smiles = smiles
cs.mol_file = mol_file
cs.pes_link = pes_link
cs.compound = compound
if "normalized_structure" in kwargs:
cs.normalized_structure = kwargs["normalized_structure"]
cs.save()
return cs
@transaction.atomic
def add_structure(
self,
smiles: str,
name: str = None,
description: str = None,
default_structure: bool = False,
*args,
**kwargs,
) -> "CompoundStructure":
raise ValueError("Not supported!")
def d3_json(self): def d3_json(self):
return { return {
"is_pes": True, "is_pes": True,

View File

@ -154,7 +154,7 @@
<button <button
type="button" type="button"
class="btn btn-primary" class="btn btn-primary"
@click="submit('new-compound-modal-form')" @click="submit('new-pes-modal-form')"
:disabled="isSubmitting" :disabled="isSubmitting"
> >
<span x-show="!isSubmitting">Submit</span> <span x-show="!isSubmitting">Submit</span>

View File

@ -0,0 +1,174 @@
{% load static %}
<dialog
id="add_pathway_pes_node_modal"
class="modal"
x-data="{
isSubmitting: false,
pesLink: null,
pesVizHtml: '',
reset() {
this.isSubmitting = false;
},
get isPESSet() {
console.log(this.pesLink);
return this.pesLink !== null;
},
updatePesViz() {
if (!this.isPESSet) {
this.pesVizHtml = '';
return;
}
const img = new Image();
img.src = '{% url 'depict_pes' %}?pesLink=' + encodeURIComponent(this.pesLink);
img.style.width = '100%';
img.style.height = '100%';
img.style.objectFit = 'cover';
img.onload = () => {
this.pesVizHtml = img.outerHTML;
};
img.onerror = () => {
this.pesVizHtml = `
<div class='alert alert-error' role='alert'>
<h4 class='alert-heading'>Could not render PES!</h4>
<p>Could not render PES - Do you have access?</p>
</div>`;
};
},
submit(formId) {
const form = document.getElementById(formId);
// Remove previously injected inputs
form.querySelectorAll('.dynamic-param').forEach(el => el.remove());
// Add values from dynamic form into the html form
if (this.formData) {
Object.entries(this.formData).forEach(([key, value]) => {
const input = document.createElement('input');
input.type = 'hidden';
input.name = key;
input.value = value;
input.classList.add('dynamic-param');
form.appendChild(input);
});
}
if (form && form.checkValidity()) {
this.isSubmitting = true;
form.submit();
} else if (form) {
form.reportValidity();
}
}
}"
@close="reset()"
>
<div class="modal-box max-w-3xl">
<!-- Header -->
<h3 class="text-lg font-bold">New PES</h3>
<!-- Close button (X) -->
<form method="dialog">
<button
class="btn btn-sm btn-circle btn-ghost absolute top-2 right-2"
:disabled="isSubmitting"
>
</button>
</form>
<!-- Body -->
<div class="py-4">
<form
id="new-pes-node-modal-form"
accept-charset="UTF-8"
action="{% url 'create pes node' current_object.package.uuid current_object.uuid %}"
method="post"
>
{% csrf_token %}
<div class="form-control mb-3">
<label class="label" for="compound-name">
<span class="label-text">Name</span>
</label>
<input
id="compound-name"
class="input input-bordered w-full"
name="compound-name"
placeholder="Name"
required
/>
</div>
<div class="form-control mb-3">
<label class="label" for="compound-description">
<span class="label-text">Description</span>
</label>
<input
id="compound-description"
class="input input-bordered w-full"
name="compound-description"
placeholder="Description"
/>
</div>
<div class="form-control mb-3">
<label class="label" for="pes-link">
<span class="label-text">Link to PES</span>
</label>
<input
id="pes-link"
name="pes-link"
type="text"
class="input input-bordered w-full"
placeholder="Link to PES e.g. https://pesregapp-test.cropkey-np.ag/entities/PES-000126"
x-model="pesLink"
@input="updatePesViz()"
required
/>
</div>
<div id="pes-viz" class="mb-3" x-html="pesVizHtml"></div>
</form>
</div>
<!-- Footer -->
<div class="modal-action">
<button
type="button"
class="btn"
onclick="this.closest('dialog').close()"
:disabled="isSubmitting"
>
Close
</button>
<button
type="button"
class="btn btn-primary"
@click="submit('new-pes-node-modal-form')"
:disabled="isSubmitting"
>
<span x-show="!isSubmitting">Submit</span>
<span
x-show="isSubmitting"
class="loading loading-spinner loading-sm"
></span>
<span x-show="isSubmitting">Creating...</span>
</button>
</div>
</div>
<!-- Backdrop -->
<form method="dialog" class="modal-backdrop">
<button :disabled="isSubmitting">close</button>
</form>
</dialog>

View File

@ -1,4 +1,11 @@
{% if compound_structure.pes_link %} {% if compound_structure.pes_link %}
<!-- PES -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">{{ compound_structure.pes_link }}</div>
</div>
<!-- Image Representation --> <!-- Image Representation -->
<div class="collapse-arrow bg-base-200 collapse"> <div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked /> <input type="checkbox" checked />

View File

@ -1,4 +1,11 @@
{% if compound.default_structure.pes_link %} {% if compound.default_structure.pes_link %}
<!-- PES -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">{{ compound.default_structure.pes_link }}</div>
</div>
<!-- Image Representation --> <!-- Image Representation -->
<div class="collapse-arrow bg-base-200 collapse"> <div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked /> <input type="checkbox" checked />

View File

@ -1,4 +1,11 @@
{% if node.default_node_label.pes_link %} {% if node.default_node_label.pes_link %}
<!-- PES -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">{{ node.default_node_label.pes_link }}</div>
</div>
<!-- Image Representation --> <!-- Image Representation -->
<div class="collapse-arrow bg-base-200 collapse"> <div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked /> <input type="checkbox" checked />

View File

@ -1,5 +1,5 @@
{% extends "framework_modern.html" %} {% extends "framework_modern.html" %}
{% load static %}
{% block content %} {% block content %}
{% block action_modals %} {% block action_modals %}
@ -16,7 +16,7 @@
<div class="card bg-base-100"> <div class="card bg-base-100">
<div class="card-body"> <div class="card-body">
<div class="flex items-center justify-between"> <div class="flex items-center justify-between">
<h2 class="card-title text-2xl">{{ package.name }} - ({{ package.get_classification_level_display }})</h2> <h2 class="card-title text-2xl">{{ package.name }} {% if meta.url_contains_package and meta.current_package.get_classification_level_display == "Restricted" %}<img src="{% static 'images/restricted_mid.png' %}" width="100">{% elif meta.url_contains_package and meta.current_package.get_classification_level_display == "Secret" %}<img src="{% static 'images/secret_mid.png' %}" width="60">{% endif %}</h2>
<div id="actionsButton" class="dropdown dropdown-e nd hidden"> <div id="actionsButton" class="dropdown dropdown-e nd hidden">
<div tabindex="0" role="button" class="btn btn-ghost btn-sm"> <div tabindex="0" role="button" class="btn btn-ghost btn-sm">
<svg <svg

View File

@ -1,5 +1,5 @@
{% extends "static/login_base.html" %} {% extends "static/login_base.html" %}
{% load static %}
{% block title %}enviPath - Sign In{% endblock %} {% block title %}enviPath - Sign In{% endblock %}
{% block extra_styles %} {% block extra_styles %}
@ -31,13 +31,18 @@
{% endblock %} {% endblock %}
{% block content %} {% block content %}
<div class="card bg-base-200 mb-6 "> <div>
<div class="card-body"> <img src="{% static 'images/bayer-logo.svg' %}">
<h3 class="card-title">Welcome to the new enviPath!</h3>
</div>
</div> </div>
<div class="flex flex-col space-y-4 ...">
<div><p></p></div>
<div><p></p></div>
</div>
<!-- Tab Navigation --> <!-- Tab Navigation -->
<div class="border-base-300 mb-6 border-b"> <div class="border-base-300 mb-6 border-b" hidden>
<div class="flex justify-start"> <div class="flex justify-start">
<input <input
type="radio" type="radio"

0
bayer/tests/__init__.py Normal file
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174
bayer/tests/pes/test_pes.py Normal file

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@ -7,8 +7,13 @@ UUID = "[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}"
urlpatterns = [ urlpatterns = [
re_path(r"^depict_pes$", v.visualize_pes, name="depict_pes"), re_path(r"^depict_pes$", v.visualize_pes, name="depict_pes"),
re_path( re_path(
rf"^package/(?P<package_uuid>{UUID})/compound$", rf"^package/(?P<package_uuid>{UUID})/pes$",
v.create_pes, v.create_pes,
name="create pes", name="create pes",
), ),
re_path(
rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/pes$",
v.create_pes_node,
name="create pes node",
),
] ]

View File

@ -8,9 +8,12 @@ from django.shortcuts import redirect
from bayer.models import PESCompound from bayer.models import PESCompound
from epdb.logic import PackageManager from epdb.logic import PackageManager
from epdb.models import Pathway, Node
from epdb.views import _anonymous_or_real from epdb.views import _anonymous_or_real
from utilities.decorators import package_permission_required from utilities.decorators import package_permission_required
Package = s.GET_PACKAGE_MODEL()
@package_permission_required() @package_permission_required()
def create_pes(request, package_uuid): def create_pes(request, package_uuid):
@ -18,6 +21,10 @@ def create_pes(request, package_uuid):
current_package = PackageManager.get_package_by_id(current_user, package_uuid) current_package = PackageManager.get_package_by_id(current_user, package_uuid)
if request.method == "POST": if request.method == "POST":
if current_package.classification_level == Package.Classification.INTERNAL:
raise BadRequest("Cannot create PESs for internal packages.")
compound_name = request.POST.get('compound-name') compound_name = request.POST.get('compound-name')
compound_description = request.POST.get('compound-description') compound_description = request.POST.get('compound-description')
pes_link = request.POST.get('pes-link') pes_link = request.POST.get('pes-link')
@ -28,6 +35,14 @@ def create_pes(request, package_uuid):
except ValueError as e: except ValueError as e:
return BadRequest(f"Could not fetch PES data for {pes_link}") return BadRequest(f"Could not fetch PES data for {pes_link}")
classification = pes_data.get("classificationLevel", "")
if "secret" == classification.lower():
data_pools = pes_data.get("dataPools")
if data_pools:
if s.DATA_POOL_MAPPING[current_package.data_pool.name] not in data_pools:
return BadRequest(
f"PES data pool {s.DATA_POOL_MAPPING[current_package.data_pool.name]} not found in PES data")
pes = PESCompound.create(current_package, pes_data, compound_name, compound_description) pes = PESCompound.create(current_package, pes_data, compound_name, compound_description)
return redirect(pes.url) return redirect(pes.url)
@ -37,6 +52,55 @@ def create_pes(request, package_uuid):
pass pass
@package_permission_required()
def create_pes_node(request, package_uuid, pathway_uuid):
current_user = _anonymous_or_real(request)
current_package = PackageManager.get_package_by_id(current_user, package_uuid)
current_pathway = Pathway.objects.get(package=current_package, uuid=pathway_uuid)
if request.method == "POST":
if current_package.classification_level == Package.Classification.INTERNAL:
raise BadRequest("Cannot create PESs for internal packages.")
compound_name = request.POST.get('compound-name')
compound_description = request.POST.get('compound-description')
pes_link = request.POST.get('pes-link')
if pes_link:
try:
pes_data = fetch_pes(request, pes_link)
except ValueError as e:
return BadRequest(f"Could not fetch PES data for {pes_link}")
classification = pes_data.get("classificationLevel", "")
if "secret" == classification.lower():
data_pools = pes_data.get("dataPools")
if data_pools:
if s.DATA_POOL_MAPPING[current_package.data_pool.name] not in data_pools:
return BadRequest(
f"PES data pool {s.DATA_POOL_MAPPING[current_package.data_pool.name]} not found in PES data")
pes = PESCompound.create(current_package, pes_data, compound_name, compound_description)
n = Node()
n.stereo_removed = False
n.pathway = current_pathway
n.depth = 0
n.default_node_label = pes.default_structure
n.save()
n.node_labels.add(pes.default_structure)
n.save()
return redirect(current_pathway.url)
else:
return BadRequest("Please provide a PES link.")
else:
pass
def fetch_pes(request, pes_url) -> dict: def fetch_pes(request, pes_url) -> dict:
proxies = { proxies = {

View File

@ -1958,13 +1958,16 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
educts = [] educts = []
products = [] products = []
subclasses = CompoundStructure.__subclasses__()
if e.edgeAsSmirks: if e.edgeAsSmirks:
for ed in e.edgeAsSmirks.split(">>")[0].split("\\."): for ed in e.edgeAsSmirks.split(">>")[0].split("\\."):
stand_ed = FormatConverter.standardize(ed, remove_stereo=True) stand_ed = FormatConverter.standardize(ed, remove_stereo=True)
educts.append( educts.append(
Node.objects.get( Node.objects.get(
pathway=pw, pathway=pw,
default_node_label=CompoundStructure.objects.get( default_node_label=CompoundStructure.objects.not_instance_of(*subclasses).
get(
compound__package=p, smiles=stand_ed compound__package=p, smiles=stand_ed
).compound.default_structure, ).compound.default_structure,
) )
@ -1975,7 +1978,8 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
products.append( products.append(
Node.objects.get( Node.objects.get(
pathway=pw, pathway=pw,
default_node_label=CompoundStructure.objects.get( default_node_label=CompoundStructure.objects.not_instance_of(*subclasses).
get(
compound__package=p, smiles=stand_pr compound__package=p, smiles=stand_pr
).compound.default_structure, ).compound.default_structure,
) )

View File

@ -7,6 +7,7 @@ import nh3
from django.conf import settings as s from django.conf import settings as s
from django.contrib.auth import get_user_model from django.contrib.auth import get_user_model
from django.db import transaction from django.db import transaction
from django.db.models import QuerySet
from pydantic import ValidationError from pydantic import ValidationError
from epdb.models import ( from epdb.models import (
@ -364,6 +365,14 @@ class PackageManager(object):
groups = GroupManager.get_groups(user) groups = GroupManager.get_groups(user)
# EDIT START
if package.classification_level == Package.Classification.SECRET:
if package.data_pool not in groups:
return False
# EDIT END
perms = {"all": ["all"], "write": ["all", "write"], "read": ["all", "write", "read"]} perms = {"all": ["all"], "write": ["all", "write"], "read": ["all", "write", "read"]}
valid_perms = perms.get(permission) valid_perms = perms.get(permission)
@ -406,6 +415,7 @@ class PackageManager(object):
try: try:
p = Package.objects.get(uuid=package_id) p = Package.objects.get(uuid=package_id)
if PackageManager.readable(user, p): if PackageManager.readable(user, p):
p = PackageManager.check_package_classification(user, p)
return p return p
else: else:
# FIXME: use custom exception to be translatable to 403 in API # FIXME: use custom exception to be translatable to 403 in API
@ -415,6 +425,37 @@ class PackageManager(object):
except Package.DoesNotExist: except Package.DoesNotExist:
raise ValueError("Package with ID {} does not exist!".format(package_id)) raise ValueError("Package with ID {} does not exist!".format(package_id))
# EDIT START
@staticmethod
def check_package_classification(user, pack: Package):
if pack.classification_level == Package.Classification.SECRET:
if pack.data_pool.user_member.filter(id=user.id).exists():
return pack
raise ValueError("Package is secret and not accessible to user!")
else:
return pack
@staticmethod
def check_package_classifications(user, package_qs: QuerySet[Package]):
non_secret = package_qs.exclude(classification_level=Package.Classification.SECRET)
secret = package_qs.filter(classification_level=Package.Classification.SECRET)
# TODO we should be able to do via the db
accessible_secret = []
for s_package in secret:
if s_package.data_pool.user_member.filter(id=user.id).exists():
accessible_secret.append(s_package.pk)
# Cannot combine a unique query with a non-unique query -> we have to call distinct
return Package.objects.filter(pk__in=accessible_secret).distinct() | non_secret.distinct()
# EDIT END
@staticmethod @staticmethod
def get_all_readable_packages(user, include_reviewed=False): def get_all_readable_packages(user, include_reviewed=False):
# UserPermission only exists if at least read is granted... # UserPermission only exists if at least read is granted...
@ -441,6 +482,10 @@ class PackageManager(object):
qs = qs.distinct() qs = qs.distinct()
# EDIT START
qs = PackageManager.check_package_classifications(user, qs)
# EDIT END
return qs return qs
@staticmethod @staticmethod
@ -487,11 +532,11 @@ class PackageManager(object):
qs = qs.distinct() qs = qs.distinct()
return qs # EDIT START
qs = PackageManager.check_package_classifications(user, qs)
# EDIT END
@staticmethod return qs
def get_packages():
return Package.objects.all()
@staticmethod @staticmethod
@transaction.atomic @transaction.atomic

View File

@ -46,4 +46,9 @@ class Migration(migrations.Migration):
name="molfile", name="molfile",
field=models.TextField(blank=True, null=True, verbose_name="Molfile"), field=models.TextField(blank=True, null=True, verbose_name="Molfile"),
), ),
migrations.AddField(
model_name="group",
name="secret",
field=models.BooleanField(default=False, verbose_name="Secret Group"),
),
] ]

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@ -868,18 +868,25 @@ class Compound(
standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True) standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
subclasses = CompoundStructure.__subclasses__()
qs = CompoundStructure.objects.filter(smiles=smiles, compound__package=package)
if subclasses:
qs = qs.not_instance_of(*subclasses)
# Check if we find a direct match for a given SMILES # Check if we find a direct match for a given SMILES
if CompoundStructure.objects.filter(smiles=smiles, compound__package=package).exists(): if qs.exists():
return CompoundStructure.objects.get(smiles=smiles, compound__package=package).compound return qs.first().compound
qs = CompoundStructure.objects.filter(smiles=standardized_smiles, compound__package=package)
if subclasses:
qs = qs.not_instance_of(*subclasses)
# Check if we can find the standardized one # Check if we can find the standardized one
if CompoundStructure.objects.filter( if qs.exists():
smiles=standardized_smiles, compound__package=package
).exists():
# TODO should we add a structure? # TODO should we add a structure?
return CompoundStructure.objects.get( return qs.first().compound
smiles=standardized_smiles, compound__package=package
).compound
# Generate Compound # Generate Compound
c = Compound() c = Compound()

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@ -0,0 +1,30 @@
<?xml version="1.0" encoding="utf-8"?>
<svg version="1.1" id="Layer_2" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" x="0px" y="0px"
viewBox="0 0 76 76" style="enable-background:new 0 0 76 76;" xml:space="preserve">
<style type="text/css">
.st0{fill:#10384F;}
.st1{fill:#89D329;}
.st2{fill:#00BCFF;}
</style>
<g id="Bayer_Cross_1_">
<path class="st0" d="M35.9,11.3h4.4c0.5,0,0.9-0.4,0.9-0.9c0-0.5-0.4-0.9-0.9-0.9h-4.4V11.3z M35.9,15.5h4.5c0.6,0,1-0.4,1-1
c0-0.6-0.4-1-1-1h-4.5V15.5z M43,12.3c0.6,0.6,1,1.4,1,2.3c0,1.8-1.4,3.2-3.2,3.2h-7.3V7.3l7.2,0c1.7,0,3.1,1.4,3.1,3.1
C43.7,11.1,43.4,11.8,43,12.3z M44.7,30.3H42l-0.8-1.8h-5.9l-0.8,1.8h-2.7L37,19.8h2.4L44.7,30.3z M38.2,22.5l-1.8,3.8H40
L38.2,22.5z M41.8,32.6h3l-5.3,6.8v3.7h-2.5v-3.7l-5.3-6.8h3l3.6,4.8L41.8,32.6z M55.7,32.6v2.3h-7v1.8l6.8,0v2.3h-6.8v2h7v2.3
h-9.5V32.6H55.7z M63.4,39.1h-1.9v4h-2.5V32.6h6.4c1.8,0,3.2,1.5,3.2,3.3c0,1.5-1,2.7-2.3,3.1l3.1,4.1h-3L63.4,39.1z M65.2,34.8
h-3.6v2h3.6c0.6,0,1-0.5,1-1C66.2,35.3,65.7,34.8,65.2,34.8z M32.8,43.1h-2.7l-0.8-1.8h-5.9l-0.8,1.8h-2.7l5.3-10.5h2.4L32.8,43.1z
M26.3,35.3l-1.8,3.8h3.7L26.3,35.3z M10.4,36.6h4.4c0.5,0,0.9-0.4,0.9-0.9c0-0.5-0.4-0.9-0.9-0.9l-4.4,0V36.6z M10.4,40.8h4.5
c0.6,0,1-0.4,1-1c0-0.6-0.4-1-1-1h-4.5V40.8z M17.5,37.6c0.6,0.6,1,1.4,1,2.3c0,1.8-1.4,3.2-3.2,3.2H7.9V32.6h7.2
c1.7,0,3.1,1.4,3.1,3.1C18.2,36.4,17.9,37.1,17.5,37.6z M43,45.3v2.3h-7v1.8l6.8,0v2.3h-6.8v2h7v2.3h-9.5V45.3H43z M41.2,61.6
c0-0.6-0.4-1-1-1h-4.3v2h4.3C40.8,62.6,41.2,62.2,41.2,61.6z M33.4,68.9V58.4h7c1.8,0,3.2,1.5,3.2,3.3c0,1.4-0.8,2.5-2,3l3.2,4.2
h-3l-3-4h-2.9v4H33.4z"/>
<path class="st1" d="M76.1,35.6C74.9,15.8,58.4,0,38.2,0C18,0,1.5,15.8,0.3,35.6c0,0.8,0.1,1.6,0.2,2.4c0.8,6.6,3.3,12.7,7.1,17.8
c6.9,9.4,18,15.5,30.6,15.5c-17.6,0-32-13.7-33.2-30.9c-0.1-0.8-0.1-1.6-0.1-2.4c0-0.8,0-1.6,0.1-2.4C6.2,18.4,20.6,4.7,38.2,4.7
c12.6,0,23.7,6.1,30.6,15.5c3.8,5.1,6.3,11.2,7.1,17.8c0.1,0.8,0.2,1.6,0.2,2.3c0-0.8,0.1-1.6,0.1-2.4
C76.2,37.2,76.2,36.4,76.1,35.6"/>
<path class="st2" d="M0.3,40.4C1.5,60.2,18,76,38.2,76c20.2,0,36.7-15.8,37.9-35.6c0-0.8-0.1-1.6-0.2-2.4
c-0.8-6.6-3.3-12.7-7.1-17.8c-6.9-9.4-18-15.5-30.6-15.5c17.6,0,32,13.7,33.2,30.9c0.1,0.8,0.1,1.6,0.1,2.4c0,0.8,0,1.6-0.1,2.4
c-1.2,17.3-15.6,30.9-33.2,30.9c-12.6,0-23.7-6.1-30.6-15.5C3.8,50.7,1.3,44.6,0.5,38c-0.1-0.8-0.2-1.6-0.2-2.3
c0,0.8-0.1,1.6-0.1,2.4C0.2,38.8,0.2,39.6,0.3,40.4"/>
</g>
</svg>

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@ -9,6 +9,14 @@
<i class="glyphicon glyphicon-plus"></i> Add Compound</a <i class="glyphicon glyphicon-plus"></i> Add Compound</a
> >
</li> </li>
<li>
<a
class="button"
onclick="document.getElementById('add_pathway_pes_node_modal').showModal(); return false;"
>
<i class="glyphicon glyphicon-plus"></i> Add PES</a
>
</li>
<li> <li>
<a <a
class="button" class="button"

View File

@ -35,6 +35,7 @@
<use href="{% static "/images/logo-name.svg" %}#ep-logo-name" /> <use href="{% static "/images/logo-name.svg" %}#ep-logo-name" />
</svg> </svg>
</a> </a>
<img src="{% static 'images/bayer-logo.svg' %}" width="40">
</div> </div>
{% if not public_mode %} {% if not public_mode %}
@ -100,6 +101,11 @@
{% endif %} {% endif %}
<div class="navbar-end"> <div class="navbar-end">
{% if meta.url_contains_package and meta.current_package.get_classification_level_display == "Restricted" %}
<img src="{% static 'images/restricted_mid.png' %}" width="200">
{% elif meta.url_contains_package and meta.current_package.get_classification_level_display == "Secret" %}
<img src="{% static 'images/secret_mid.png' %}" width="120">
{% endif %}
{% if not public_mode %} {% if not public_mode %}
<a id="search-trigger" role="button" class="cursor-pointer"> <a id="search-trigger" role="button" class="cursor-pointer">
<div <div

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@ -77,6 +77,7 @@
{% block action_modals %} {% block action_modals %}
{% include "modals/objects/add_pathway_node_modal.html" %} {% include "modals/objects/add_pathway_node_modal.html" %}
{% include "modals/objects/add_pathway_pes_node_modal.html" %}
{% include "modals/objects/add_pathway_edge_modal.html" %} {% include "modals/objects/add_pathway_edge_modal.html" %}
{% epdb_slot_templates "epdb.modals.objects.pathway.add" as add_templates %} {% epdb_slot_templates "epdb.modals.objects.pathway.add" as add_templates %}
{% for tpl in add_templates %} {% for tpl in add_templates %}