adjusted migration
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Initial bayer app

Show Pack Classification

Adjusted docker compose to bayer specifics

Adjusted Dockerfile for Bayer

Adding secret flags to group, add secret pools to packages

Adjusted View for Package creation

Prep configs, added Package Create Modal

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More on PES

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minor

PW interactions

API PES

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Make Select Widget reflect required

make required generallay available

Update UI if pathway mode is set to build

Added ais

circle adjustments

Initial Zoom, fix AD Creation

wip
This commit is contained in:
Tim Lorsbach
2026-03-06 15:15:08 +01:00
parent 6ab9180291
commit 6680668c89
88 changed files with 3360 additions and 2931 deletions

0
bayer/__init__.py Normal file
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import enum
from typing import Optional
from envipy_additional_information import GroupEnum as G
from envipy_additional_information import SubcategoryEnum as S
from envipy_additional_information import (
register,
register_parser_command,
EnviPyModel,
# EnviPyModelParser,
Interval,
UIConfig,
IntervalConfig,
WidgetType,
registry,
)
@register(keyname="compoundlabel", groups=[S.MISC, G.SLUDGE, G.SEDIMENT, G.SOIL])
class CompoundLabel(EnviPyModel):
label: str
class UI:
title = "Compound Label"
label = UIConfig(widget=WidgetType.TEXT, label="Label", order=1)
# TODO Expose EnviPyModelParser in lib and subclass
@register_parser_command("compoundlabel")
class CompoundLabelParser:
@staticmethod
def from_string(data: str) -> CompoundLabel:
return CompoundLabel(label=data)
@register(keyname="studywaterstoragecapacity", groups=[S.MISC, G.SLUDGE, G.SEDIMENT, G.SOIL])
class StudyWaterStorageCapacity(EnviPyModel):
capacity: str
class UI:
title = "Study Water Storage Capacity"
capacity = UIConfig(widget=WidgetType.TEXT, label="Study Water Storage Capacity", order=1)
# TODO Expose EnviPyModelParser in lib and subclass
@register_parser_command("studywst")
class StudyWaterStorageCapacityParser:
@staticmethod
def from_string(data: str) -> StudyWaterStorageCapacity:
return StudyWaterStorageCapacity(capacity=data)
class ObservationType(enum.Enum):
OBSERVED = "observed"
APPLIED = "applied"
NA = 'NA'
@register(keyname="observation", groups=[S.MISC, G.SLUDGE, G.SEDIMENT, G.SOIL])
class Observation(EnviPyModel):
type: ObservationType
min_value: Optional[float] = None
max_value: Optional[float] = None
class UI:
title = "Observation"
type = UIConfig(widget=WidgetType.SELECT, label="Observed or Applied", order=1)
min_value = UIConfig(widget=WidgetType.NUMBER, label="Min Value", order=2)
max_value = UIConfig(widget=WidgetType.NUMBER, label="Max Value", order=3)
# TODO Expose EnviPyModelParser in lib and subclass
@register_parser_command("observation")
class ObservationParser:
@staticmethod
def from_string(data: str) -> Observation:
parts = data.split(";")
observation_type = ObservationType(parts[0])
min_value = None
if parts[1]:
try:
min_value = float(parts[1])
except ValueError:
pass
max_value = None
if parts[2]:
try:
max_value = float(parts[2])
except ValueError:
pass
return Observation(type=observation_type, min_value=min_value, max_value=max_value)
@register(keyname="kinetics", groups=[S.MISC, G.SLUDGE, G.SEDIMENT, G.SOIL])
class Kinetics(EnviPyModel):
dt50: Interval[float]
normalized_dt50: bool
chi2err: Optional[float] = None
t_test: Optional[float] = None
swarc: Optional[float] = None
visual_fit: Optional[int] = None
comment: str
source: str
kinetic_model: str
k1: Optional[float] = None
k2: Optional[float] = None
g: Optional[float] = None
tb: Optional[float] = None
alpha: Optional[float] = None
beta: Optional[float] = None
class UI:
title = "Kinetics"
# Field config
dt50 = IntervalConfig(label="DT50 Range", order=1, unit="d")
normalized_dt50 = UIConfig(widget=WidgetType.CHECKBOX, label="Normalized DT50", order=2)
chi2err = UIConfig(widget=WidgetType.NUMBER, label="Chi2err", order=3)
t_test = UIConfig(widget=WidgetType.NUMBER, label="T-Test", order=4)
swarc = UIConfig(widget=WidgetType.NUMBER, label="SWARC", order=5)
visual_fit = UIConfig(widget=WidgetType.NUMBER, label="Visual Fit", order=6)
comment = UIConfig(widget=WidgetType.TEXTAREA, label="Comments", order=7)
source = UIConfig(widget=WidgetType.TEXT, label="Source", order=8)
kinetic_model = UIConfig(widget=WidgetType.SELECT, label="Kinetic Model", order=9)
k1 = UIConfig(widget=WidgetType.NUMBER, label="K1", order=10)
k2 = UIConfig(widget=WidgetType.NUMBER, label="K2", order=11)
g = UIConfig(widget=WidgetType.NUMBER, label="G", order=12)
tb = UIConfig(widget=WidgetType.NUMBER, label="TB", order=13)
alpha = UIConfig(widget=WidgetType.NUMBER, label="Alpha", order=14)
beta = UIConfig(widget=WidgetType.NUMBER, label="Beta", order=15)
# TODO Expose EnviPyModelParser in lib and subclass
@register_parser_command("kineticevaluation")
class KinecticsParser:
@staticmethod
def from_string(data: str) -> Kinetics:
parts = data.split(";")
dt50 = registry.get_parser("interval").from_string(parts[0])
normalized_dt50 = parts[1] == "true"
chi2err = float(parts[2]) if parts[2] else None
t_test = float(parts[3]) if parts[3] else None
swarc = float(parts[4]) if parts[4] else None
visual_fit = int(parts[5]) if parts[5] else None
comment = parts[6]
source = parts[7]
kinetic_model = parts[8]
k1 = float(parts[9]) if parts[9] else None
k2 = float(parts[10]) if parts[10] else None
g = float(parts[11]) if parts[11] else None
tb = float(parts[12]) if parts[12] else None
alpha = float(parts[13]) if parts[13] else None
beta = float(parts[14]) if parts[14] else None
return Kinetics(
dt50=dt50,
normalized_dt50=normalized_dt50,
chi2err=chi2err,
t_test=t_test,
swarc=swarc,
visual_fit=visual_fit,
comment=comment,
source=source,
kinetic_model=kinetic_model,
k1=k1,
k2=k2,
g=g,
tb=tb,
alpha=alpha,
beta=beta,
)
if __name__ == '__main__':
print(KinecticsParser.from_string("187.0 - 187.0;false;;;;;;;AFO;;;;;;"))

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bayer/admin.py Normal file
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from django.contrib import admin
# Register your models here.
from .models import (
PESCompound,
PESStructure
)
class PESCompoundAdmin(admin.ModelAdmin):
pass
class PESStructureAdmin(admin.ModelAdmin):
pass
admin.site.register(PESCompound, PESCompoundAdmin)
admin.site.register(PESStructure, PESStructureAdmin)

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bayer/apps.py Normal file
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from django.apps import AppConfig
class BayerConfig(AppConfig):
default_auto_field = 'django.db.models.BigAutoField'
name = 'bayer'

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bayer/epdb_hooks.py Normal file
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import logging
from bayer import additional_information # noqa: F401
from epdb.template_registry import register_template
logger = logging.getLogger(__name__)
# PES Create
register_template(
"epdb.actions.collections.compound",
"actions/collections/new_pes.html",
)
register_template(
"modals.collections.compound",
"modals/collections/new_pes_modal.html",
)
register_template(
"epdb.actions.objects.pathway.add",
"actions/objects/pathway_add_pes.html",
)
register_template(
"epdb.modals.objects.pathway.add",
"modals/objects/add_pathway_pes_node_modal.html"
)
# PES Viz
register_template(
"epdb.objects.compound.viz",
"objects/compound_viz.html",
)
register_template(
"epdb.objects.compound_structure.viz",
"objects/compound_structure_viz.html",
)
register_template(
"epdb.objects.node.viz",
"objects/node_viz.html",
)

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# Generated by Django 5.2.7 on 2026-03-06 10:51
import django.utils.timezone
import model_utils.fields
import uuid
from django.db import migrations, models
class Migration(migrations.Migration):
initial = True
dependencies = [
]
operations = [
migrations.CreateModel(
name='Package',
fields=[
('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
('name', models.TextField(default='no name', verbose_name='Name')),
('description', models.TextField(default='no description', verbose_name='Descriptions')),
('url', models.TextField(null=True, unique=True, verbose_name='URL')),
('kv', models.JSONField(blank=True, default=dict, null=True)),
('reviewed', models.BooleanField(default=False, verbose_name='Reviewstatus')),
('classification_level', models.IntegerField(choices=[(0, 'Internal'), (10, 'Restricted'), (20, 'Secret')], default=10)),
],
options={
'db_table': 'epdb_package',
},
),
]

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# Generated by Django 5.2.7 on 2026-03-06 10:51
import django.db.models.deletion
from django.db import migrations, models
class Migration(migrations.Migration):
initial = True
dependencies = [
('bayer', '0001_initial'),
('epdb', '0019_remove_scenario_additional_information_and_more'),
]
operations = [
migrations.AddField(
model_name='package',
name='license',
field=models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.license', verbose_name='License'),
),
]

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# Generated by Django 6.0.3 on 2026-04-17 21:22
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.CreateModel(
name='PESCompound',
fields=[
('compound_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.compound')),
],
options={
'abstract': False,
},
bases=('epdb.compound',),
),
migrations.CreateModel(
name='PESStructure',
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')),
('pes_link', models.URLField(verbose_name='PES Link')),
],
options={
'abstract': False,
},
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'),
),
]

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bayer/models.py Normal file
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from typing import List
import urllib.parse
import nh3
from django.conf import settings as s
from django.db import models, transaction
from django.db.models import QuerySet
from django.urls import reverse
from epdb.models import (
EnviPathModel,
Compound,
CompoundStructure,
ParallelRule,
SequentialRule,
SimpleAmbitRule,
SimpleRDKitRule,
)
from utilities.chem import FormatConverter
class Package(EnviPathModel):
reviewed = models.BooleanField(verbose_name="Reviewstatus", default=False)
license = models.ForeignKey(
"epdb.License", on_delete=models.SET_NULL, blank=True, null=True, verbose_name="License"
)
class Classification(models.IntegerChoices):
INTERNAL = 0, "Internal"
RESTRICTED = 10 , "Restricted"
SECRET = 20, "Secret"
classification_level = models.IntegerField(
choices=Classification,
default=Classification.RESTRICTED,
)
data_pool = models.ForeignKey("epdb.Group", on_delete=models.SET_NULL, blank=True, null=True,
verbose_name="Data pool", default=None)
def delete(self, *args, **kwargs):
# explicitly handle related Rules
for r in self.rules.all():
r.delete()
super().delete(*args, **kwargs)
def __str__(self):
return f"{self.name} (pk={self.pk})"
@property
def compounds(self) -> QuerySet:
return self.compound_set.all()
@property
def rules(self) -> QuerySet:
return self.rule_set.all()
@property
def reactions(self) -> QuerySet:
return self.reaction_set.all()
@property
def pathways(self) -> QuerySet:
return self.pathway_set.all()
@property
def scenarios(self) -> QuerySet:
return self.scenario_set.all()
@property
def models(self) -> QuerySet:
return self.epmodel_set.all()
def _url(self):
return "{}/package/{}".format(s.SERVER_URL, self.uuid)
def get_applicable_rules(self) -> List["Rule"]:
"""
Returns a ordered set of rules where the following applies:
1. All Composite will be added to result
2. All SimpleRules will be added if theres no CompositeRule present using the SimpleRule
Ordering is based on "url" field.
"""
rules = []
rule_qs = self.rules
reflected_simple_rules = set()
for r in rule_qs:
if isinstance(r, ParallelRule) or isinstance(r, SequentialRule):
rules.append(r)
for sr in r.simple_rules.all():
reflected_simple_rules.add(sr)
for r in rule_qs:
if isinstance(r, SimpleAmbitRule) or isinstance(r, SimpleRDKitRule):
if r not in reflected_simple_rules:
rules.append(r)
rules = sorted(rules, key=lambda x: x.url)
return rules
class Meta:
db_table = "epdb_package"
class PESCompound(Compound):
@staticmethod
@transaction.atomic
def create(
package: "Package", pes_data: dict, name: str = None, description: str = None, *args, **kwargs
) -> "Compound":
pes_url = pes_data["pes_url"]
# Check if we find a direct match for a given pes_link
if PESStructure.objects.filter(pes_link=pes_url, compound__package=package).exists():
# 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
c = PESCompound()
c.package = package
if name is not None:
# Clean for potential XSS
name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
if name is None or name == "":
name = f"Compound {Compound.objects.filter(package=package).count() + 1}"
c.name = name
# We have a default here only set the value if it carries some payload
if description is not None and description.strip() != "":
c.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
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
if not is_standardized:
_ = PESStructure.create(
c,
pes_url,
molfile,
standardized_smiles,
name="Normalized structure of {}".format(name),
description="{} (in its normalized form)".format(description),
normalized_structure=True,
)
cs = PESStructure.create(
c,
pes_url,
molfile,
smiles,
name=name,
description=description,
normalized_structure=is_standardized
)
c.default_structure = cs
c.save()
return c
class PESStructure(CompoundStructure):
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):
return {
"is_pes": True,
"pes_link": self.pes_link,
# Will overwrite image from Node
"image": f"{reverse('depict_pes')}?pesLink={urllib.parse.quote(self.pes_link)}",
"image_type": "png",
}

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{% if meta.can_edit %}
<button
type="button"
class="btn btn-primary btn-sm"
onclick="document.getElementById('new_pes_modal').showModal(); return false;"
>
New PES
</button>
{% endif %}

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<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>

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{% load static %}
<dialog
id="new_package_modal"
class="modal"
x-data="{
isSubmitting: false,
packageClassification: null,
reset() {
this.isSubmitting = false;
this.packageClassification = null;
},
setFormData(data) {
this.formData = data;
},
get isSecret() {
return this.packageClassification === '20';
},
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 Package</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_package_form"
accept-charset="UTF-8"
action=""
method="post"
>
{% csrf_token %}
<!-- Name -->
<div class="form-control mb-3">
<label class="label" for="package-name">
<span class="label-text">Name</span>
</label>
<input
id="package-name"
class="input input-bordered w-full"
name="package-name"
placeholder="Name"
required
/>
</div>
<!-- Description -->
<div class="form-control mb-3">
<label class="label" for="package-description">
<span class="label-text">Description</span>
</label>
<input
id="package-description"
type="text"
class="input input-bordered w-full"
placeholder="Description..."
name="package-description"
/>
</div>
<!-- Classification Level -->
<div class="form-control mb-3">
<label class="label" for="package-classification">
<span class="label-text">Package Classification</span>
</label>
<select
id="package-classification"
name="package-classification"
class="select select-bordered w-full"
x-model="packageClassification"
required
>
<option value="null" disabled selected>Select Classification</option>
<option value="0">Internal</option>
<option value="10">Restricted</option>
<option value="20">Secret</option>
</select>
</div>
<!-- Secret Groups -->
<div class="form-control mb-3" x-show="isSecret" x-cloak>
<label class="label" for="package-data-pool">
<span class="label-text">Data Pool for SECRET Package</span>
</label>
<p>Only users with this role can be granted access to this package</p>
<select
id="package-data-pool"
name="package-data-pool"
class="select select-bordered w-full"
>
<option value="" disabled selected>Select Data Pool</option>
{% for obj in meta.secret_groups %}
<option value="{{ obj.url }}">{{ obj.name|safe }}</option>
{% endfor %}
</select>
</div>
</form>
</div>
<!-- Footer -->
<div class="modal-action">
<button
type="button"
class="btn"
onclick="this.closest('dialog').close()"
:disabled="isSubmitting"
>
Cancel
</button>
<button
type="button"
class="btn btn-primary"
@click="submit('new_package_form')"
:disabled="isSubmitting || !selectedType || loadingSchemas"
>
<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>

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{% load static %}
<dialog
id="new_pes_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-modal-form"
accept-charset="UTF-8"
action="{% url 'create pes' meta.current_package.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-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>

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{% 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>

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{% 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 -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">PES Image Representation</div>
<div class="collapse-content">
<div class="flex justify-center">
<img src='{% url 'depict_pes' %}?pesLink={{ compound_structure.pes_link|urlencode }}'/>
</div>
</div>
</div>
{% endif %}

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{% 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 -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">PES Image Representation</div>
<div class="collapse-content">
<div class="flex justify-center">
<img src='{% url 'depict_pes' %}?pesLink={{ compound.default_structure.pes_link|urlencode }}'/>
</div>
</div>
</div>
{% endif %}

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{% 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 -->
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">PES Image Representation</div>
<div class="collapse-content">
<div class="flex justify-center">
<img src='{% url 'depict_pes' %}?pesLink={{ node.default_node_label.pes_link|urlencode }}'/>
</div>
</div>
</div>
{% endif %}

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{% extends "framework_modern.html" %}
{% load static %}
{% block content %}
{% block action_modals %}
{% include "modals/objects/edit_package_modal.html" %}
{% include "modals/objects/edit_package_permissions_modal.html" %}
{% include "modals/objects/publish_package_modal.html" %}
{% include "modals/objects/set_license_modal.html" %}
{% include "modals/objects/export_package_modal.html" %}
{% include "modals/objects/generic_delete_modal.html" %}
{% endblock action_modals %}
<div class="space-y-2 p-4">
<!-- Header Section -->
<div class="card bg-base-100">
<div class="card-body">
<div class="flex items-center justify-between">
<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 tabindex="0" role="button" class="btn btn-ghost btn-sm">
<svg
xmlns="http://www.w3.org/2000/svg"
width="16"
height="16"
viewBox="0 0 24 24"
fill="none"
stroke="currentColor"
stroke-width="2"
stroke-linecap="round"
stroke-linejoin="round"
class="lucide lucide-wrench"
>
<path
d="M14.7 6.3a1 1 0 0 0 0 1.4l1.6 1.6a1 1 0 0 0 1.4 0l3.77-3.77a6 6 0 0 1-7.94 7.94l-6.91 6.91a2.12 2.12 0 0 1-3-3l6.91-6.91a6 6 0 0 1 7.94-7.94l-3.76 3.76z"
/>
</svg>
Actions
</div>
<ul
tabindex="-1"
class="dropdown-content menu bg-base-100 rounded-box z-50 w-52 p-2"
>
{% block actions %}
{% include "actions/objects/package.html" %}
{% endblock %}
</ul>
</div>
</div>
<p class="mt-2">{{ package.description|safe }}</p>
<ul class="menu bg-base-200 rounded-box mt-4 w-full">
<li>
<a href="{{ package.url }}/pathway" class="hover:bg-base-300"
>Pathways ({{ package.pathways.count }})</a
>
</li>
<li>
<a href="{{ package.url }}/rule" class="hover:bg-base-300"
>Rules ({{ package.rules.count }})</a
>
</li>
<li>
<a href="{{ package.url }}/compound" class="hover:bg-base-300"
>Compounds ({{ package.compounds.count }})</a
>
</li>
<li>
<a href="{{ package.url }}/reaction" class="hover:bg-base-300"
>Reactions ({{ package.reactions.count }})</a
>
</li>
<li>
<a href="{{ package.url }}/model" class="hover:bg-base-300"
>Models ({{ package.models.count }})</a
>
</li>
<li>
<a href="{{ package.url }}/scenario" class="hover:bg-base-300"
>Scenarios ({{ package.scenarios.count }})</a
>
</li>
</ul>
</div>
</div>
</div>
<script>
// Show actions button if there are actions
document.addEventListener("DOMContentLoaded", function () {
const actionsButton = document.getElementById("actionsButton");
const actionsList = actionsButton?.querySelector("ul");
if (actionsList && actionsList.children.length > 0) {
actionsButton?.classList.remove("hidden");
}
});
</script>
{% endblock content %}

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{% extends "static/login_base.html" %}
{% load static %}
{% block title %}enviPath - Sign In{% endblock %}
{% block extra_styles %}
<style>
/* Tab styling */
.tab-content {
display: none;
}
.tab-content.active {
display: block;
}
input[type="radio"].tab-radio {
display: none;
}
.tab-label {
cursor: pointer;
padding: 0.75rem 1.5rem;
border-bottom: 2px solid transparent;
transition: all 0.3s ease;
}
.tab-label:hover {
background-color: rgba(0, 0, 0, 0.05);
}
input[type="radio"].tab-radio:checked + .tab-label {
border-bottom-color: #3b82f6;
font-weight: 600;
}
</style>
{% endblock %}
{% block content %}
<div>
<img src="{% static 'images/bayer-logo.svg' %}">
</div>
<div class="flex flex-col space-y-4 ...">
<div><p></p></div>
<div><p></p></div>
</div>
<!-- Tab Navigation -->
<div class="border-base-300 mb-6 border-b" hidden>
<div class="flex justify-start">
<input
type="radio"
name="auth-tab"
id="tab-sso"
class="tab-radio"
checked
/>
<label for="tab-sso" class="tab-label">SSO</label>
<input
type="radio"
name="auth-tab"
id="tab-signin"
class="tab-radio"
/>
<label for="tab-signin" class="tab-label">Local User</label>
</div>
</div>
<!-- SSO Tab -->
<div id="content-sso" class="tab-content active">
<button role="link" onclick="window.location.href='/entra/login'" name="sso" class="btn btn-primary w-full">
Login with Microsoft
</button>
</div>
<!-- Sign In Tab -->
<div id="content-signin" class="tab-content">
<form method="post" action="{% url 'login' %}" class="space-y-4">
{% csrf_token %}
<input type="hidden" name="login" value="true" />
<div class="form-control">
<label class="label" for="username">
<span class="label-text">Account</span>
</label>
<input
type="text"
id="username"
name="username"
placeholder="Username or Email"
class="input input-bordered w-full"
required
autocomplete="username"
/>
</div>
<div class="form-control">
<label class="label" for="passwordinput">
<span class="label-text">Password</span>
</label>
<input
type="password"
id="passwordinput"
name="password"
placeholder="••••••••"
class="input input-bordered w-full"
required
autocomplete="current-password"
/>
</div>
<div class="text-right">
<a href="{% url 'password_reset' %}" class="link link-primary text-sm"
>Forgot password?</a
>
</div>
<input type="hidden" name="next" value="{{ next }}" />
<button type="submit" name="signin" class="btn btn-primary w-full">
Sign In
</button>
</form>
</div>
{% endblock %}
{% block extra_scripts %}
<script>
// Tab switching functionality
document.querySelectorAll('input[name="auth-tab"]').forEach((radio) => {
radio.addEventListener("change", function () {
// Hide all content
document.querySelectorAll(".tab-content").forEach((content) => {
content.classList.remove("active");
});
// Show selected content
const contentId = "content-" + this.id.replace("tab-", "");
document.getElementById(contentId).classList.add("active");
});
});
// Check for hash in URL to auto-select tab
window.addEventListener("DOMContentLoaded", function () {
const hash = window.location.hash.substring(1); // Remove the # symbol
if (hash === "signup" || hash === "signin") {
const tabRadio = document.getElementById("tab-" + hash);
if (tabRadio) {
tabRadio.checked = true;
// Trigger change event to show correct content
tabRadio.dispatchEvent(new Event("change"));
}
}
});
</script>
{% endblock %}

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bayer/tests.py Normal file
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from django.test import TestCase
# Create your tests here.

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bayer/tests/pes/test_pes.py Normal file

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bayer/urls.py Normal file
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from django.urls import re_path
from . import views as v
UUID = "[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}"
urlpatterns = [
re_path(r"^depict_pes$", v.visualize_pes, name="depict_pes"),
re_path(
rf"^package/(?P<package_uuid>{UUID})/pes$",
v.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",
),
]

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bayer/views.py Normal file
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import base64
import requests
from django.conf import settings as s
from django.core.exceptions import BadRequest
from django.http import HttpResponse
from django.shortcuts import redirect
from bayer.models import PESCompound
from epdb.logic import PackageManager
from epdb.models import Pathway, Node
from epdb.views import _anonymous_or_real
from utilities.decorators import package_permission_required
Package = s.GET_PACKAGE_MODEL()
@package_permission_required()
def create_pes(request, package_uuid):
current_user = _anonymous_or_real(request)
current_package = PackageManager.get_package_by_id(current_user, package_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():
if current_package.classification_level != Package.Classification.SECRET:
return BadRequest("Cannot create PESs for non-secret packages.")
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)
return redirect(pes.url)
else:
return BadRequest("Please provide a PES link.")
else:
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():
if current_package.classification_level != Package.Classification.SECRET:
return BadRequest("Cannot create PESs for non-secret packages.")
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)
node_qs = Node.objects.filter(pathway=current_pathway, default_node_label=pes.default_structure)
if node_qs.exists():
return redirect(current_pathway.url)
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:
from epauth.views import get_access_token_from_request
token = get_access_token_from_request(request)
if token:
for k, v in s.PES_API_MAPPING.items():
if pes_url.startswith(k):
pes_id = pes_url.split('/')[-1]
if pes_id == 'dummy':
import json
res_data = json.load(open(s.BASE_DIR / "fixtures/pes.json"))
res_data["pes_url"] = pes_url
return res_data
else:
headers = {"Authorization": f"Bearer {token['access_token']}"}
params = {"pes_reg_entity_corporate_id": pes_id}
res = requests.get(v, headers=headers, params=params, proxies=s.PROXIES or None)
try:
res.raise_for_status()
pes_data = res.json()
if len(pes_data) == 0:
raise ValueError(f"PES with id {pes_id} not found")
res_data = pes_data[0]
res_data["pes_url"] = pes_url
return res_data
except requests.exceptions.HTTPError as e:
raise ValueError(f"Error fetching PES with id {pes_id}: {e}")
else:
raise ValueError(f"Unknown URL {pes_url}")
else:
raise ValueError("Could not fetch access token from request.")
def visualize_pes(request):
pes_link = request.GET.get('pesLink')
if pes_link:
pes_data = fetch_pes(request, pes_link)
representations = pes_data.get('representations')
for rep in representations:
if rep.get('type') == 'color':
image_data = base64.b64decode(rep.get('base64').replace("data:image/png;base64,", ""))
return HttpResponse(image_data, content_type="image/png")