5 Commits

Author SHA1 Message Date
e3876ac945 API PES
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2026-05-07 11:19:30 +02:00
ad1e575e4c PW interactions
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2026-05-07 09:07:36 +02:00
15c23a2151 minor
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2026-05-05 13:04:03 +02:00
72399b16b3 Wip
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2026-04-22 22:22:07 +02:00
54056c654d 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

wip

More on PES

wip

wip
2026-04-21 22:53:30 +02:00
37 changed files with 182 additions and 1013 deletions

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@ -6,23 +6,18 @@ ENV PYTHONDONTWRITEBYTECODE=1 \
WORKDIR /app
RUN apt-get update && apt-get install -y --no-install-recommends \
build-essential \
libpq-dev \
curl \
openssh-client \
git \
ca-certificates \
nodejs \
npm \
&& rm -rf /var/lib/apt/lists/*
# Install Node 22 + pnpm
RUN curl -fsSL https://deb.nodesource.com/setup_22.x | bash - \
&& apt-get update \
&& apt-get install -y --no-install-recommends nodejs \
&& corepack enable \
&& corepack prepare pnpm@latest --activate \
&& rm -rf /var/lib/apt/lists/*
# Install pnpm
RUN npm install -g pnpm
RUN curl -LsSf https://astral.sh/uv/install.sh | sh
ENV PATH="/root/.local/bin:${PATH}"

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@ -1,178 +0,0 @@
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;;;;;;"))

View File

@ -1,6 +1,5 @@
import logging
from bayer import additional_information # noqa: F401
from epdb.template_registry import register_template
logger = logging.getLogger(__name__)
@ -37,4 +36,4 @@ register_template(
register_template(
"epdb.objects.node.viz",
"objects/node_viz.html",
)
)

View File

@ -232,6 +232,5 @@ class PESStructure(CompoundStructure):
"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",
"image": f"{reverse("depict_pes")}?pesLink={urllib.parse.quote(self.pes_link)}"
}

View File

@ -37,10 +37,6 @@ def create_pes(request, package_uuid):
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:
@ -79,10 +75,6 @@ def create_pes_node(request, package_uuid, pathway_uuid):
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:
@ -91,10 +83,6 @@ def create_pes_node(request, package_uuid, pathway_uuid):
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

View File

@ -1,13 +1,12 @@
import enum
import json
import logging
import math
from datetime import datetime
from typing import List
import enum
import requests
from django.conf import settings as s
from envipy_additional_information import register, EnviPyModel, UIConfig, WidgetType
from envipy_additional_information import EnviPyModel, UIConfig, WidgetType
from envipy_additional_information import register
from bridge.contracts import Classifier # noqa: I001
from bridge.dto import (
@ -18,9 +17,6 @@ from bridge.dto import (
TransformationProductPrediction,
) # noqa: I001
logger = logging.getLogger("epdb")
class SamplingAlgorithm(enum.Enum):
EXACT = "exact"
@ -92,7 +88,7 @@ class BB4G(Classifier):
retries = 0
while not started and retries < 5:
res = requests.post(f"{self.url}/start", headers=header, data={}, proxies=s.PROXIES or None)
logger.info(f"Starting BB4G: {res.status_code}")
if res.status_code == 200:
started = True
elif res.status_code in [500, 502]:
@ -170,30 +166,18 @@ class BB4G(Classifier):
"cutoff": self.config.cutoff,
}
retries = 0
while retries < 5:
resp = requests.post(f"{self.url}/compute", headers=header, data=json.dumps(data),
proxies=s.PROXIES or None)
resp = requests.post(f"{self.url}/compute", headers=header, data=json.dumps(data), proxies=s.PROXIES or None)
if resp.status_code == 418:
retries += 1
logger.info(f"BB4G predict hit a 418, retrying in 60 seconds")
import time
time.sleep(60)
continue
resp.raise_for_status()
resp.raise_for_status()
for substrate, predictions in resp.json().items():
preds = {}
for substrate, predictions in resp.json().items():
preds = {}
for pred in predictions:
prod = pred["prediction"]
prob = math.exp(pred["log_likelihood"])
preds[prod] = prob
for pred in predictions:
prod = pred["prediction"]
prob = math.exp(pred["log_likelihood"])
preds[prod] = prob
result[substrate] = preds
break
result[substrate] = preds
return result

View File

@ -25,7 +25,7 @@ services:
- ep_bayer_redis_data:/data
biotransformer3:
image: git.envipath.com/envipath/biotransformer3:1.0
image: envipath/biotransformer3:1.0
container_name: epbiotransformer3
# web:
@ -40,7 +40,7 @@ services:
# - ep_bayer_data:/opt/enviPy/
celery_worker:
image: git.envipath.com/envipath/envipy-bayer:1.0
image: envipath/envipy-bayer:1.0
container_name: epcelery
env_file:
- .env.dev

View File

@ -275,12 +275,6 @@ LOGGING = {
"filename": os.path.join(LOG_DIR, "debug.log"),
"formatter": "simple",
},
"auth_file": {
"level": "INFO", # Or higher
"class": "logging.FileHandler",
"filename": os.path.join(LOG_DIR, "auth.log"),
"formatter": "simple",
}
},
"loggers": {
# For everything under epdb/ loaded via getlogger(__name__)
@ -301,11 +295,6 @@ LOGGING = {
"propagate": True,
"level": os.environ.get("LOG_LEVEL", "INFO"),
},
"auth": {
"handlers": ["auth_file"],
"propagate": True,
"level": os.environ.get("LOG_LEVEL", "INFO"),
}
},
}
@ -502,5 +491,3 @@ BB4G_TENANT_ID = os.environ.get("BB4G_TENANT_ID")
BB4G_CLIENT_ID = os.environ.get("BB4G_CLIENT_ID")
BB4G_CLIENT_SECRET = os.environ.get("BB4G_CLIENT_SECRET")
BB4G_SCOPE = os.environ.get("BB4G_SCOPE")
os.environ["NO_PROXY"] = "localhost,127.0.0.1,epbiotransformer3"

View File

@ -1,26 +0,0 @@
from django.conf import settings as s
from ninja import Router
from ninja_extra.pagination import paginate
from epdb.models import JobLog
from ..pagination import EnhancedPageNumberPagination
from ..schemas import JobLogOutSchema
router = Router()
@router.get("/joblog/", response=EnhancedPageNumberPagination.Output[JobLogOutSchema])
@paginate(
EnhancedPageNumberPagination,
page_size=s.API_PAGINATION_DEFAULT_PAGE_SIZE,
)
def list_all_joblogs(request):
"""
List all JobLogs from reviewed packages.
"""
current_user = request.user
if current_user.is_superuser:
return JobLog.objects.all().order_by("-created")
else:
return JobLog.objects.filter(user=current_user).order_by("-created")

View File

@ -15,7 +15,6 @@ from .endpoints import (
additional_information,
settings,
groups,
joblogs,
)
# Main router with authentication
@ -38,7 +37,6 @@ router.add_router("", structure.router)
router.add_router("", additional_information.router)
router.add_router("", settings.router)
router.add_router("", groups.router)
router.add_router("", joblogs.router)
if s.IUCLID_EXPORT_ENABLED:
from epiuclid.api import router as iuclid_router

View File

@ -1,10 +1,7 @@
from datetime import datetime
from ninja import FilterSchema, FilterLookup, Schema
from typing import Annotated, Optional, List, Dict, Any
from uuid import UUID
from django.urls import reverse
from ninja import Field, FilterSchema, FilterLookup, Schema
# Filter schema for query parameters
class ReviewStatusFilter(FilterSchema):
@ -136,23 +133,3 @@ class GroupOutSchema(Schema):
url: str = ""
name: str
description: str
class SimpleUserOutSchema(Schema):
uuid: UUID
url: str
name: str = Field(alias="username")
class JobLogOutSchema(Schema):
user: SimpleUserOutSchema
id: UUID = Field(alias="task_id")
url: str
name: str = Field(alias="job_name")
created: datetime = Field(alias="created")
status: str = Field(alias="status")
done: Optional[datetime] = Field(None, alias="done_at")
@staticmethod
def resolve_url(obj):
return reverse("job detail", kwargs={"job_uuid": obj.task_id})

View File

@ -439,50 +439,23 @@ class PackageSchema(Schema):
@staticmethod
def resolve_readers(obj: Package):
readers = []
users = User.objects.filter(
id__in=UserPackagePermission.objects.filter(
package=obj, permission=UserPackagePermission.READ[0]
).values_list("user", flat=True)
).distinct()
user_ids = UserPackagePermission.objects.filter(package=obj).values_list("user", flat=True)
users = User.objects.filter(id__in=user_ids).distinct()
for u in users:
readers.append({"id": str(u.url), "identifier": "user", "name": u.get_name()})
group_ids = GroupPackagePermission.objects.filter(package=obj).values_list(
"group", flat=True
)
groups = Group.objects.filter(id__in=group_ids).distinct()
for g in groups:
readers.append({"id": str(g.url), "identifier": "group", "name": g.get_name()})
return readers
return [{u.id: u.get_name()} for u in users]
@staticmethod
def resolve_writers(obj: Package):
writers = []
users = User.objects.filter(
id__in=UserPackagePermission.objects.filter(
package=obj, permission=UserPackagePermission.WRITE[0]
).values_list("user", flat=True)
).distinct()
user_ids = UserPackagePermission.objects.filter(
package=obj,
permission__in=[UserPackagePermission.WRITE[0], UserPackagePermission.ALL[0]],
).values_list("user", flat=True)
users = User.objects.filter(id__in=user_ids).distinct()
for u in users:
writers.append({"id": str(u.url), "identifier": "user", "name": u.get_name()})
group_ids = GroupPackagePermission.objects.filter(
package=obj, permission=[UserPackagePermission.WRITE[0], UserPackagePermission.ALL[0]]
).values_list("group", flat=True)
groups = Group.objects.filter(id__in=group_ids).distinct()
for g in groups:
writers.append({"id": str(g.url), "identifier": "group", "name": g.get_name()})
return writers
return [{u.id: u.get_name()} for u in users]
@staticmethod
def resolve_review_comment(obj):
@ -871,10 +844,6 @@ def create_package_compound(
classification = pes_data.get("classificationLevel", "")
if "secret" == classification.lower():
if p.classification_level != Package.Classification.SECRET:
return 400, {"Cannot create PESs for non-secret packages."}
data_pools = pes_data.get("dataPools")
if data_pools:
if s.DATA_POOL_MAPPING[p.data_pool.name] not in data_pools:
@ -903,27 +872,6 @@ def delete_compound(request, package_uuid, compound_uuid):
}
class CreateCompoundStructure(Schema):
smiles: str
name: str | None = None
description: str | None = None
inchi: str | None = None
molfile: str | None = None
@router.post("/package/{uuid:package_uuid}/compound/{uuid:compound_uuid}/structure")
def create_package_compound_structure(
request, package_uuid, compound_uuid, structure: Form[CreateCompoundStructure]
):
try:
p = get_package_for_write(request.user, package_uuid)
c = Compound.objects.get(package=p, uuid=compound_uuid)
cs = CompoundStructure.create(c, structure.smiles, structure.name, structure.description)
return redirect(cs.url)
except ValueError as e:
return 400, {"message": str(e)}
@router.delete(
"/package/{uuid:package_uuid}/compound/{uuid:compound_uuid}/structure/{uuid:structure_uuid}"
)
@ -1450,7 +1398,6 @@ class ScenarioSchema(Schema):
aliases: List[str] = Field([], alias="aliases")
collection: Dict["str", List[Dict[str, Any]]] = Field([], alias="collection")
collectionID: Optional[str] = None
date: str = Field(None, alias="scenario_date")
description: str = Field(None, alias="description")
id: str = Field(None, alias="url")
identifier: str = "scenario"
@ -1594,56 +1541,28 @@ def create_package_additional_information(request, package_uuid):
scen = request.POST.get("scenario")
scenario = Scenario.objects.get(package=p, url=scen)
if request.POST.get("adInfoTypes[]"):
url_parser = EPDBURLParser(request.POST.get("attach_obj"))
attach_obj = url_parser.get_object()
url_parser = EPDBURLParser(request.POST.get("attach_obj"))
attach_obj = url_parser.get_object()
if not hasattr(attach_obj, "additional_information"):
raise ValueError("Can't attach additional information to this object!")
if not hasattr(attach_obj, "additional_information"):
raise ValueError("Can't attach additional information to this object!")
if not attach_obj.url.startswith(p.url):
raise ValueError(
"Additional Information can only be set to objects stored in the same package!"
)
if not attach_obj.url.startswith(p.url):
raise ValueError(
"Additional Information can only be set to objects stored in the same package!"
)
types = request.POST.get("adInfoTypes[]", "").split(",")
types = request.POST.get("adInfoTypes[]", "").split(",")
for t in types:
ai = build_additional_information_from_request(request, t)
for t in types:
ai = build_additional_information_from_request(request, t)
AdditionalInformation.create(
p,
ai,
scenario=scenario,
content_object=attach_obj,
)
elif request.POST.get("ais"):
import json
parsed_ais = json.loads(request.POST.get("ais"))
for ai_type, ais in parsed_ais.items():
for ai in ais:
attach_obj = None
if ai.get("related"):
url_parser = EPDBURLParser(ai.get("related").get("url"))
attach_obj = url_parser.get_object()
if not hasattr(attach_obj, "additional_information"):
raise ValueError("Can't attach additional information to this object!")
if not attach_obj.url.startswith(p.url):
raise ValueError(
"Additional Information can only be set to objects stored in the same package!"
)
AdditionalInformation.create(
p,
AdditionalInformation.from_dict(ai_type, ai),
scenario=scenario,
content_object=attach_obj,
)
AdditionalInformation.create(
p,
ai,
scenario=scenario,
content_object=attach_obj,
)
# TODO implement additional information endpoint ?
return redirect(f"{scenario.url}")
@ -1694,7 +1613,6 @@ class PathwayNode(Schema):
name: str = Field(None, alias="name")
proposed: List[Dict[str, str]] = Field([], alias="proposed_intermediate")
smiles: str = Field(None, alias="default_node_label.smiles")
pseudo: bool = Field(False, alias="pseudo")
@staticmethod
def resolve_atom_count(obj: Node):
@ -1848,29 +1766,6 @@ def create_package_pathway(
return 403, {"message": str(e)}
@router.post("/package/{uuid:package_uuid}/pathway/{uuid:pathway_uuid}")
def update_pathway(request, package_uuid, pathway_uuid):
try:
p = get_package_for_write(request.user, package_uuid)
if request.POST.get("scenario"):
pw = Pathway.objects.get(package=p, uuid=pathway_uuid)
scen = Scenario.objects.get(package=p, url=request.POST.get("scenario"))
pw.scenarios.add(scen)
pw.save()
return redirect(f"{pw.url}")
else:
return 400, {"message": "No scenario specified!"}
except ValueError:
return 403, {
"message": f"Deleting Pathway with id {pathway_uuid} failed due to insufficient rights!"
}
@router.delete("/package/{uuid:package_uuid}/pathway/{uuid:pathway_uuid}")
def delete_pathway(request, package_uuid, pathway_uuid):
try:
@ -1984,42 +1879,30 @@ class CreateNode(Schema):
@router.post(
"/package/{uuid:package_uuid}/pathway/{uuid:pathway_uuid}/node",
response={200: str | Any, 400: Error, 403: Error},
response={200: str | Any, 403: Error},
)
def add_pathway_node(request, package_uuid, pathway_uuid, n: Form[CreateNode]):
try:
p = get_package_for_write(request.user, package_uuid)
pw = Pathway.objects.get(package=p, uuid=pathway_uuid)
# TODO Code Dup from bayer.views
if n.pesLink:
from bayer.views import fetch_pes
from bayer.models import PESCompound
try:
pes_data = fetch_pes(request, n.pesLink)
pes_data = fetch_pes(request, c.pesLink)
except ValueError as e:
return 400, {"message": f"Could not fetch PES data for {n.pesLink}"}
return 400, {"message": f"Could not fetch PES data for {c.pesLink}"}
classification = pes_data.get("classificationLevel", "")
if "secret" == classification.lower():
if p.classification_level != Package.Classification.SECRET:
return 400, "Cannot create PESs for non-secret packages."
data_pools = pes_data.get("dataPools")
if data_pools:
if s.DATA_POOL_MAPPING[p.data_pool.name] not in data_pools:
return 400, {
"messsage": f"PES data pool {s.DATA_POOL_MAPPING[p.data_pool.name]} not found in PES data"
}
return 400, { "messsage": f"PES data pool {s.DATA_POOL_MAPPING[p.data_pool.name]} not found in PES data"}
c = PESCompound.create(p, pes_data, n.nodeName, n.nodeReason)
node_qs = Node.objects.filter(pathway=pw, default_node_label=c.default_structure)
if node_qs.exists():
return redirect(pw.url)
c = PESCompound.create(p, pes_data, c.compoundName, c.compoundDescription)
node = Node()
node.stereo_removed = False
@ -2182,10 +2065,6 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
for pr in e.products.split(","):
products.append(Node.objects.get(pathway=pw, url=pr.strip()))
multi_step = False
if e.multistep and e.multistep.strip() == "true":
multi_step = True
new_e = Edge.create(
pathway=pw,
start_nodes=educts,
@ -2193,12 +2072,8 @@ def add_pathway_edge(request, package_uuid, pathway_uuid, e: Form[CreateEdge]):
rule=None,
name=None,
description=e.edgeReason,
multi_step=multi_step,
)
# Update depths as sideeffect of above operation
pw.update_depths()
return redirect(new_e.url)
except ValueError:
return 403, {"message": "Adding Edge failed!"}

View File

@ -1065,9 +1065,52 @@ class PackageManager(object):
print("Fixing Node depths...")
total_pws = Pathway.objects.filter(package=pack).count()
for p, pw in enumerate(Pathway.objects.filter(package=pack)):
pw.update_depths()
in_count = defaultdict(lambda: 0)
out_count = defaultdict(lambda: 0)
for e in pw.edges:
# TODO check if this will remain
for react in e.start_nodes.all():
out_count[str(react.uuid)] += 1
for prod in e.end_nodes.all():
in_count[str(prod.uuid)] += 1
root_nodes = []
for n in pw.nodes:
num_parents = in_count[str(n.uuid)]
if num_parents == 0:
# must be a root node or unconnected node
if n.depth != 0:
n.depth = 0
n.save()
# Only root node may have children
if out_count[str(n.uuid)] > 0:
root_nodes.append(n)
levels = [root_nodes]
seen = set()
# Do a bfs to determine depths starting with level 0 a.k.a. root nodes
for i, level_nodes in enumerate(levels):
new_level = []
for n in level_nodes:
for e in n.out_edges.all():
for prod in e.end_nodes.all():
if str(prod.uuid) not in seen:
old_depth = prod.depth
if old_depth != i + 1:
prod.depth = i + 1
prod.save()
new_level.append(prod)
seen.add(str(n.uuid))
if new_level:
levels.append(new_level)
print(f"{p + 1}/{total_pws} fixed.", end="\r")
return pack

View File

@ -1,56 +0,0 @@
# Generated by Django 6.0.3 on 2026-05-11 20:25
from django.db import migrations
from envipy_additional_information import HalfLife, HalfLifeModel, HalfLifeWS
MAPPING = {
"": HalfLifeModel.OTHER,
"HS-SFO": HalfLifeModel.HS_SFO,
"FOMC": HalfLifeModel.FOMC,
"FOTC": HalfLifeModel.DFOP,
"FMOC": HalfLifeModel.FOMC,
"DFOP": HalfLifeModel.DFOP,
"SFO + SFO": HalfLifeModel.SFO_SFO,
"FOMC-SFO": HalfLifeModel.FOMC_SFO,
"first order kinetics": HalfLifeModel.SFO,
"SFO²": HalfLifeModel.SFO,
"HS": HalfLifeModel.HS,
"top down": HalfLifeModel.OTHER,
"SFO": HalfLifeModel.SFO,
"First Order": HalfLifeModel.SFO,
"SFO/SFO": HalfLifeModel.SFO_SFO,
"FOMC + SFO": HalfLifeModel.FOMC_SFO,
"true": HalfLifeModel.SFO,
"SFO-SFO": HalfLifeModel.SFO_SFO,
"DFOP-SFO": HalfLifeModel.DFOP_SFO,
}
def forward_func(apps, schema_editor):
AdditionalInformation = apps.get_model("epdb", "AdditionalInformation")
hls = AdditionalInformation.objects.filter(type="HalfLife")
for hl in hls:
data = hl.data
data["model"] = MAPPING[data["model"]].value
hl.data = HalfLife(**data).model_dump(mode="json")
hl.save()
hlws = AdditionalInformation.objects.filter(type="HalfLifeWS")
for hl in hlws:
data = hl.data
data["model"] = MAPPING[data["model"]].value
hl.data = HalfLifeWS(**data).model_dump(mode="json")
hl.save()
class Migration(migrations.Migration):
dependencies = [
("epdb", "0024_user_contacted"),
]
operations = [
migrations.RunPython(forward_func, reverse_code=migrations.RunPython.noop),
]

View File

@ -1,48 +0,0 @@
# Generated by Django 6.0.3 on 2026-06-02 17:18
from django.db import migrations
from envipy_additional_information import DOI
def forward_func(apps, schema_editor):
AdditionalInformation = apps.get_model("epdb", "AdditionalInformation")
refs = AdditionalInformation.objects.filter(type="Reference")
remaining = []
for ref in refs:
r = ref.data["reference"]
try:
# PubMed IDs are plain ints, try parsing
_ = int(r)
# Nothing to do
except ValueError:
DOMAINS = [
"http://dx.doi.org/",
"https://dx.doi.org/",
"http://doi.org/",
"https://doi.org/",
]
for d in DOMAINS:
r = r.replace(d, "")
if r.startswith("10."):
ref.type = DOI.__name__
ref.data = {"doi": r}
ref.save()
else:
remaining.append(ref)
if len(remaining) > 0:
raise ValueError(f"Could not parse {len(remaining)} references")
class Migration(migrations.Migration):
dependencies = [
("epdb", "0025_auto_20260511_2025"),
]
operations = [
migrations.RunPython(forward_func, reverse_code=migrations.RunPython.noop),
]

View File

@ -1703,7 +1703,7 @@ class Reaction(
if name is not None and name.strip() != "":
r.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
if description is not None and description.strip() != "":
if description is not None and name.strip() != "":
r.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
r.multi_step = multi_step
@ -1781,7 +1781,7 @@ class Reaction(
return new_reaction
def smirks(self):
return f"{'.'.join([cs.smiles for cs in self.educts.all().order_by('-pk')])}>>{'.'.join([cs.smiles for cs in self.products.all().order_by('-pk')])}"
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):
@ -1894,9 +1894,6 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMix
if n not in queue:
queue.append(n)
for i in queue:
processed.add(i)
while len(queue):
current = queue.pop()
processed.add(current)
@ -2174,7 +2171,7 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMix
smiles: str,
name: Optional[str] = None,
description: Optional[str] = None,
depth: Optional[int] = -1,
depth: Optional[int] = 0,
):
return Node.create(self, smiles, depth, name=name, description=description)
@ -2189,66 +2186,6 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMix
):
return Edge.create(self, start_nodes, end_nodes, rule, name=name, description=description)
def update_depths(self):
# Collect number of in and out links per node
in_count = defaultdict(lambda: 0)
out_count = defaultdict(lambda: 0)
for e in self.edges:
for react in e.start_nodes.all():
out_count[str(react.uuid)] += 1
for prod in e.end_nodes.all():
in_count[str(prod.uuid)] += 1
depth_map = {}
depth_map[0] = list()
processed = set()
data_driven_root_nodes = self.node_set.all().annotate(
prod_cnt=Count('edge_products'),
educt_cnt=Count('edge_educts')
).filter(prod_cnt=0, educt_cnt__gt=0).distinct()
# Eval QuerySet
root_nodes_by_depth = list(self.root_nodes)
data_driven_root_nodes.update(depth=0)
root_nodes = [n for n in data_driven_root_nodes]
for n in root_nodes_by_depth:
if n not in root_nodes:
if len(n.edge_products.all()) == 0:
root_nodes.append(n)
for n in root_nodes:
depth_map[0].append(n)
# At most depth len(nodes) is possible
for i in range(self.nodes.count()):
level_nodes = depth_map.get(i, [])
if len(level_nodes) == 0:
break
unique_next_level = set()
for n in level_nodes:
processed.add(n)
for e in self.edges:
if n in e.start_nodes.all():
for p in e.end_nodes.all():
if p not in processed:
unique_next_level.add(p)
if len(unique_next_level) > 0:
depth_map[i + 1] = list(unique_next_level)
for depth, nodes in depth_map.items():
for n in nodes:
if n.depth != depth and depth != 0:
n.depth = depth
n.save()
class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin):
pathway = models.ForeignKey(
@ -2397,7 +2334,7 @@ class Edge(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
"epdb.Pathway", verbose_name="belongs to", on_delete=models.CASCADE, db_index=True
)
edge_label = models.ForeignKey(
"epdb.Reaction", verbose_name="Edge label", null=True, on_delete=models.CASCADE
"epdb.Reaction", verbose_name="Edge label", null=True, on_delete=models.SET_NULL
)
start_nodes = models.ManyToManyField(
"epdb.Node", verbose_name="Start Nodes", related_name="edge_educts"
@ -2476,8 +2413,6 @@ class Edge(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
rule: Optional[Rule] = None,
name: Optional[str] = None,
description: Optional[str] = None,
*args,
**kwargs,
):
e = Edge()
e.pathway = pathway
@ -2507,7 +2442,7 @@ class Edge(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
educts=[n.default_node_label for n in e.start_nodes.all()],
products=[n.default_node_label for n in e.end_nodes.all()],
rules=rule,
multi_step=kwargs.get("multi_step", False),
multi_step=False,
)
e.edge_label = r
@ -4515,22 +4450,18 @@ class AdditionalInformation(models.Model):
return f"{self.scenario.url}/additional-information/{self.uuid}"
@staticmethod
def from_dict(ai_type: str, ai_data: Dict[str, Any]):
def get(self) -> "EnviPyModel":
from envipy_additional_information import registry
MAPPING = {c.__name__: c for c in registry.list_models().values()}
try:
inst = MAPPING[ai_type](**ai_data)
inst = MAPPING[self.type](**self.data)
except Exception as e:
print(f"Error loading {ai_type}: {e}")
print(f"Error loading {self.type}: {e}")
raise e
return inst
def get(self) -> "EnviPyModel":
inst = AdditionalInformation.from_dict(self.type, self.data)
inst.__dict__["uuid"] = str(self.uuid)
return inst
def __str__(self) -> str:

View File

@ -2539,9 +2539,6 @@ def package_pathway_edges(request, package_uuid, pathway_uuid):
substrate_nodes, product_nodes, name=edge_name, description=edge_description
)
# Update depths as sideeffect of above operation
current_pathway.update_depths()
return redirect(current_pathway.url)
else:
@ -3113,21 +3110,12 @@ def jobs(request):
{"Home": s.SERVER_URL},
{"Jobs": s.SERVER_URL + "/jobs"},
]
# if current_user.is_superuser:
# context["jobs"] = JobLog.objects.all().order_by("-created")
# else:
# context["jobs"] = JobLog.objects.filter(user=current_user).order_by("-created")
if current_user.is_superuser:
context["jobs"] = JobLog.objects.all().order_by("-created")
else:
context["jobs"] = JobLog.objects.filter(user=current_user).order_by("-created")
# Context for paginated template
context["entity_type"] = "joblog"
context["api_endpoint"] = f"{s.SERVER_PATH}/api/v1/joblog/"
context["per_page"] = s.API_PAGINATION_DEFAULT_PAGE_SIZE
context["list_title"] = "joblog"
context["list_mode"] = "combined"
return render(request, "collections/joblog_paginated.html", context)
# return render(request, "collections/joblog.html", context)
return render(request, "collections/joblog.html", context)
elif request.method == "POST":
job_name = request.POST.get("job-name")

View File

@ -21,11 +21,5 @@
"django",
"tailwindcss",
"daisyui"
],
"pnpm": {
"onlyBuiltDependencies": [
"@parcel/watcher",
"@tailwindcss/oxide"
]
}
]
}

View File

@ -46,7 +46,7 @@ class PepperPrediction(PropertyPrediction):
import matplotlib.patches as mpatches
import numpy as np
from matplotlib.figure import Figure
from matplotlib import pyplot as plt
from scipy import stats
"""
@ -101,8 +101,7 @@ class PepperPrediction(PropertyPrediction):
mask_red = x > vp
# Plot
fig = Figure(figsize=(9, 5.5))
ax = fig.subplots()
fig, ax = plt.subplots(figsize=(9, 5.5))
ax.plot(x, y, color="#1f4e79", lw=2, label="Lognormal PDF")
if np.any(mask_green):
@ -147,12 +146,13 @@ class PepperPrediction(PropertyPrediction):
]
ax.legend(handles=patches, frameon=True)
fig.tight_layout()
plt.tight_layout()
# --- Export to SVG string ---
buf = io.StringIO()
fig.savefig(buf, format="svg", bbox_inches="tight")
svg = buf.getvalue()
plt.close(fig)
buf.close()
return svg

View File

@ -187,9 +187,8 @@ class Pepper:
groups = [group for group in dataset.group_by("structure_id")]
# Unless explicitly set compute everything serial
n_threads = int(os.environ.get("N_PEPPER_THREADS", 1))
if n_threads > 1:
results = Parallel(n_jobs=n_threads)(
if os.environ.get("N_PEPPER_THREADS", 1) > 1:
results = Parallel(n_jobs=os.environ["N_PEPPER_THREADS"])(
delayed(compute_bayes_per_group)(group[1])
for group in dataset.group_by("structure_id")
)

View File

@ -1,5 +1,3 @@
allowBuilds:
'@parcel/watcher': true
onlyBuiltDependencies:
- '@parcel/watcher'
- '@tailwindcss/oxide'
- '@tailwindcss/oxide'

View File

@ -59,9 +59,6 @@ document.addEventListener("alpine:init", () => {
get isEditMode() {
return this.mode === "edit";
},
get isRequired() {
return (this.schema.required || []).indexOf(this.fieldName) > -1
}
});
// Text widget
@ -296,34 +293,6 @@ document.addEventListener("alpine:init", () => {
}),
);
// PubMed link widget
Alpine.data(
"doiWidget",
(fieldName, data, schema, uiSchema, mode, debugErrors, context = null) => ({
...baseWidget(
fieldName,
data,
schema,
uiSchema,
mode,
debugErrors,
context,
),
get value() {
return this.data[this.fieldName] || "";
},
set value(v) {
this.data[this.fieldName] = v;
},
get doiUrl() {
return this.value
? `https://dx.doi.org/${this.value}`
: null;
},
}),
);
// Compound link widget
Alpine.data(
"compoundWidget",

View File

@ -22,7 +22,7 @@ function predictFromNode(url) {
// data = {{ pathway.d3_json | safe }};
// elem = 'vizdiv'
function draw(pathway, elem) {
const initialzoom = 2.5
const nodeRadius = 20;
const linkDistance = 100;
const chargeStrength = -200;
@ -63,7 +63,7 @@ function draw(pathway, elem) {
node.fx = width / 2 + depthMap.get(node.depth) * horizontalSpacing - ((nodesInLevel - 1) * horizontalSpacing) / 2;
}
node.fy = (node.depth + initialzoom + 0.5) * levelSpacing + 50;
node.fy = node.depth * levelSpacing + 50;
depthMap.set(node.depth, depthMap.get(node.depth) + 1);
});
}
@ -101,24 +101,10 @@ function draw(pathway, elem) {
// Update pseudo node positions first
updatePseudoNodePositions();
link.attr("d", d => {
// Check if it's a self-loop (source equals target)
if (d.source.id === d.target.id) {
// Create a bezier curve for self-loops
const x = d.source.x;
const y = d.source.y;
const loopRadius = nodeRadius * 2; // Adjust size of the loop
// Create a circular path to the left of the node
return `M ${x},${y - nodeRadius}
C ${x - loopRadius},${y - nodeRadius - loopRadius}
${x - loopRadius},${y + nodeRadius + loopRadius}
${x},${y + nodeRadius}`;
} else {
// Regular straight line for normal edges
return `M ${d.source.x},${d.source.y} L ${d.target.x},${d.target.y}`;
}
});
link.attr("x1", d => d.source.x)
.attr("y1", d => d.source.y)
.attr("x2", d => d.target.x)
.attr("y2", d => d.target.y);
node.attr("transform", d => `translate(${d.x},${d.y})`);
}
@ -477,7 +463,7 @@ function draw(pathway, elem) {
// TODO needs to be generic once we store it as AddInf
for (var s of n.predicted_properties["PepperPrediction"]) {
if (s["mean"] != null) {
tempContent += "<b>DT50 predicted via Pepper:</b> " + s["mean"].toFixed(2) + " days<br>"
tempContent += "<b>DT50 predicted via Pepper:</b> " + s["mean"].toFixed(2) + "<br>"
}
}
}
@ -572,12 +558,11 @@ function draw(pathway, elem) {
.scaleExtent([0.5, 5])
.on("zoom", (event) => {
zoomable.attr("transform", event.transform);
})
});
// Apply zoom to the SVG element - this enables wheel zoom
svg.call(zoom);
svg.call(zoom.scaleBy, initialzoom);
// Also apply zoom to container to catch events that might not reach SVG
// This ensures drag-to-pan works even when clicking on empty space
container.call(zoom);
@ -596,11 +581,11 @@ function draw(pathway, elem) {
for (idx in parents) {
p = nodes[parents[idx]]
// console.log(p.depth)
// if (p.depth >= n.depth) {
// // keep the .5 steps for pseudo nodes
// n.depth = n.pseudo ? p.depth + 1 : Math.floor(p.depth + 1);
// // console.log("Adjusting", orig_depth, Math.floor(p.depth + 1));
// }
if (p.depth >= n.depth) {
// keep the .5 steps for pseudo nodes
n.depth = n.pseudo ? p.depth + 1 : Math.floor(p.depth + 1);
// console.log("Adjusting", orig_depth, Math.floor(p.depth + 1));
}
}
});
@ -614,21 +599,16 @@ function draw(pathway, elem) {
// Kanten zeichnen
const link = zoomable.append("g")
.selectAll("path")
.selectAll("line")
.data(links)
.enter().append("path")
.enter().append("line")
// Check if target is pseudo and draw marker only if not pseudo
.attr("class", d => d.target.pseudo ? "link_no_arrow" : "link")
.attr("marker-end", d => {
if (d.target.pseudo) return '';
if (d.source.id === d.target.id) return 'url(#curve-arrow)'; // Use curve arrow for self-loops
return d.multi_step ? 'url(#doublearrow)' : 'url(#arrow)';
})
.attr("fill", "none")
.on("click", function(event, d) {
.attr("marker-end", d => d.target.pseudo ? '' : d.multi_step ? 'url(#doublearrow)' : 'url(#arrow)')
.on("click", function(event, d) {
const wasHighlighted = d3.select(this).classed("highlighted");
d3.selectAll("path").classed("highlighted", false);
d3.selectAll("line").classed("highlighted", false);
if (!wasHighlighted) {
const toHighlight = [];
@ -636,13 +616,13 @@ function draw(pathway, elem) {
if (d.source.pseudo || d.target.pseudo) {
if (d.target.pseudo) {
d3.selectAll("path").each(e => {
d3.selectAll("line").each(e => {
if (e !== undefined && e.source.id === d.target.id) {
toHighlight.push(e.el);
}
});
} else {
d3.selectAll("path").each(e => {
d3.selectAll("line").each(e => {
if (e !== undefined && (e.target.id === d.source.id || e.source.id === d.source.id)) {
toHighlight.push(e.el);
}

View File

@ -1,102 +0,0 @@
{# Partial for paginated list content - expects to be inside a remotePaginatedList Alpine.js context #}
{# Variables: empty_text (string), show_review_badge (bool), always_show_badge (bool) #}
{% load envipytags %}
{# Loading state #}
<div
x-show="isLoading"
class="mx-auto flex h-32 w-32 items-center justify-center"
>
{% include "components/loading-spinner.html" %}
</div>
{# Error state #}
<div
x-show="!isLoading && error"
class="alert alert-error/50 text-sm"
x-text="error"
></div>
{# Content #}
<template x-if="!isLoading && !error">
<div>
{# Empty state #}
<div
x-show="totalItems === 0"
class="text-base-content/70 py-8 text-center"
>
<p>No {{ empty_text|default:"items" }} found.</p>
</div>
{# Items list #}
<ul class="menu bg-base-100 rounded-box w-full" x-show="totalItems > 0">
<table class="table-zebra table">
<thead>
<tr>
<th>User</th>
<th>ID</th>
<th>Name</th>
<th>Status</th>
<th>Queued At</th>
<th>Done At</th>
</tr>
</thead>
<tbody>
<template x-for="obj in paginatedItems" :key="obj.url">
<tr>
<td>
<a :href="obj.user.url"><span x-text="obj.user.name"></span></a>
</td>
<td>
<a :href="obj.url"><span x-text="obj.id"></span></a>
</td>
<td><span x-text="obj.name"></span></td>
<td><span x-text="obj.status"></span></td>
<td><span x-text="obj.created"></span></td>
<td><span x-text="obj.done"></span></td>
</tr>
</template>
</tbody>
</table>
</ul>
{# Pagination controls #}
<div
x-show="totalPages > 1"
class="mt-4 flex items-center justify-between px-2"
>
<span class="text-base-content/70 text-sm">
Showing <span x-text="showingStart"></span>-<span
x-text="showingEnd"
></span>
of <span x-text="totalItems"></span>
</span>
<div class="join">
<button
class="join-item btn btn-sm"
:disabled="currentPage === 1"
@click="prevPage()"
>
«
</button>
<template x-for="item in pageNumbers" :key="item.key">
<button
class="join-item btn btn-sm"
:class="{ 'btn-active': item.page === currentPage }"
:disabled="item.isEllipsis"
@click="!item.isEllipsis && goToPage(item.page)"
x-text="item.page"
></button>
</template>
<button
class="join-item btn btn-sm"
:disabled="currentPage === totalPages"
@click="nextPage()"
>
»
</button>
</div>
</div>
</div>
</template>

View File

@ -1,13 +0,0 @@
{% extends "collections/paginated_base.html" %}
{% block page_title %}Jobs{% endblock %}
{% block action_button %}
{% endblock action_button %}
{% block action_modals %}
{% endblock action_modals %}
{% block description %}
<p>List of Jobs submitted.</p>
{% endblock description %}

View File

@ -37,11 +37,7 @@
perPage: {{ per_page|default:50 }}
})"
>
{% if entity_type == 'joblog' %}
{% include "collections/_joblog_paginated_list_partial.html" with empty_text=list_title|default:"items" show_review_badge=True %}
{% else %}
{% include "collections/_paginated_list_partial.html" with empty_text=list_title|default:"items" show_review_badge=True %}
{% endif %}
{% include "collections/_paginated_list_partial.html" with empty_text=list_title|default:"items" show_review_badge=True %}
</div>
{% else %}
{# ===== TABBED MODE: Reviewed/Unreviewed tabs (default) ===== #}

View File

@ -123,17 +123,6 @@
</div>
</template>
<!-- DOI link widget -->
<template
x-if="getWidget(fieldName, schema.properties[fieldName]) === 'doi-link'"
>
<div
x-data="doiWidget(fieldName, data, schema, uiSchema, mode, debugErrors, context)"
>
{% include "components/widgets/doi_link_widget.html" %}
</div>
</template>
<!-- Compound link widget -->
<template
x-if="getWidget(fieldName, schema.properties[fieldName]) === 'compound-link'"

View File

@ -1,69 +0,0 @@
{# DOI link widget - pure HTML template #}
<div class="form-control">
<div class="flex flex-col gap-2 sm:flex-row sm:items-baseline">
<!-- Label -->
<label class="label sm:w-48 sm:shrink-0">
<span
class="label-text"
:class="{
'text-error': $store.validationErrors.hasError(fieldName, context),
'text-sm text-base-content/60': isViewMode
}"
x-text="label"
></span>
</label>
<!-- Input column -->
<div class="flex-1">
<!-- Help text -->
<template x-if="helpText">
<div class="label">
<span
class="label-text-alt text-base-content/60"
x-text="helpText"
></span>
</div>
</template>
<!-- View mode: display as link -->
<template x-if="isViewMode">
<div class="mt-1">
<template x-if="value && doiUrl">
<a
:href="doiUrl"
class="link link-primary"
target="_blank"
x-text="value"
></a>
</template>
<template x-if="!value">
<span class="text-base-content/50"></span>
</template>
</div>
</template>
<!-- Edit mode -->
<template x-if="isEditMode">
<input
type="text"
class="input input-bordered w-full"
:class="{ 'input-error': $store.validationErrors.hasError(fieldName, context) }"
placeholder="DOI e.g. 10.1016/j.jhazmat.2016.08.036"
x-model="value"
/>
</template>
<!-- Errors -->
<template x-if="$store.validationErrors.hasError(fieldName, context)">
<div class="label">
<template
x-for="errMsg in $store.validationErrors.getErrors(fieldName, context)"
:key="errMsg"
>
<span class="label-text-alt text-error" x-text="errMsg"></span>
</template>
</div>
</template>
</div>
</div>
</div>

View File

@ -44,7 +44,6 @@
:class="{ 'select-error': $store.validationErrors.hasError(fieldName, context) }"
x-model="value"
:multiple="multiple"
:required="isRequired"
>
<option value="" :selected="!value">Select...</option>

View File

@ -65,11 +65,11 @@
},
get showMlrr() {
return this.selectedType === 'ml-relative-reasoning';
return this.selectedType === 'mlrr';
},
get showRbrr() {
return this.selectedType === 'rule-based-relative-reasoning';
return this.selectedType === 'rbrr';
},
get showEnviformer() {

View File

@ -5,8 +5,8 @@
class="modal"
x-data="modalForm({ state: { selectedEdge: '', imageUrl: '' } })"
@modal-opened.window="
const links = d3.selectAll('path.highlighted');
const links = d3.selectAll('line.highlighted');
console.log(links);
if (!links.empty()) {
const el = links.node();
const selectElement = document.getElementById('delete_pathway_edge_edges');

View File

@ -56,8 +56,8 @@
<ul class="menu bg-base-200 rounded-box">
{% for um in group.user_member.all %}
<li>
<a href="{% if not user.is_superuser %}{{ um.url }}{% else %}{{ "#" }}{% endif %}" class="hover:bg-base-300"
>{{ um.username }}
<a href="{{ um.url }}" class="hover:bg-base-300"
>{{ um.username }}
{% if not um.is_active %}<i>(inactive)</i>{% endif %}</a
>
</li>

View File

@ -367,18 +367,6 @@
>
<path d="M 0 0 L 10 5 L 0 10 z" fill="#999" />
</marker>
<marker
id="curve-arrow"
viewBox="0 0 10 10"
refX="10"
refY="5"
markerWidth="6"
markerHeight="6"
orient="auto"
markerUnits="strokeWidth"
>
<path d="M 0 0 L 10 5 L 0 10 z" fill="#999" />
</marker>
<marker
id="doublearrow"
viewBox="0 0 20 30"

View File

@ -105,7 +105,7 @@
></iframe>
</div>
<label class="select mb-8 w-full" id="prediction-setting-label">
<label class="select mb-8 w-full">
<span class="label">Predictor</span>
<select id="prediction-setting" name="prediction-setting">
<option disabled>Select a Setting</option>
@ -148,22 +148,6 @@
</div>
{# prettier-ignore-start #}
<script>
// Hide predictor selection and update button text if mode is "build"
function radioChange(event) {
if (event.target.value === "build") {
document.getElementById("prediction-setting-label").hidden = true;
document.getElementById("predict-submit-button").innerText = "Build";
} else {
document.getElementById("prediction-setting-label").hidden = false;
document.getElementById("predict-submit-button").innerText = "Predict";
}
}
const radioButtons = document.querySelectorAll('input[name="predict"]');
radioButtons.forEach(radio => {
radio.addEventListener('change', radioChange);
});
// Helper function to safely get Ketcher instance from iframe
function getKetcherInstance(iframeId) {
const ketcherFrame = document.getElementById(iframeId);

View File

@ -110,6 +110,8 @@
<div
class="text-base-content/50 flex items-center justify-center space-x-6 text-sm"
>
<a href="/legal" class="link link-hover">Legal</a>
<span class="text-base-content/30"></span>
<a href="/terms" class="link link-hover">Terms of Use</a>
<span class="text-base-content/30"></span>
<a href="/privacy" class="link link-hover">Privacy Policy</a>

View File

@ -64,7 +64,7 @@
import logging
from envipy_additional_information import HalfLife, HalfLifeWS, HalfLifeModel
from envipy_additional_information import HalfLife, HalfLifeWS
from envipy_additional_information.information import Interval
from envipy_additional_information.parsers import (
AcidityParser,
@ -125,7 +125,6 @@ from envipy_additional_information.parsers import (
LiquidMatrixSourceParser,
OxygenUptakeRateParser,
InitiatingOrganismParser,
PFASConfidenceParser,
)
logger = logging.getLogger(__name__)
@ -142,7 +141,7 @@ def get_parameter(request, paramname):
res = request.POST.get(paramname)
if res is not None and res.strip() != "":
return res
raise ValueError("Not all parameters are set!")
return ValueError("Not all parameters are set!")
def get_parameter_or_empty_string(request, paramname):
@ -474,12 +473,17 @@ def build_additional_information_from_request(request, type_):
comment = get_parameter_or_empty_string(request, "comment")
source = get_parameter_or_empty_string(request, "source")
# first_order = get_parameter_or_empty_string(request, "firstOrder")
first_order = get_parameter_or_empty_string(request, "firstOrder")
model = get_parameter_or_empty_string(request, "model")
fit = get_parameter_or_empty_string(request, "fit")
if model:
model = HalfLifeModel(model.upper())
if first_order != "":
if model != "":
raise ValueError("not both, model and firstOrder can be set!")
if first_order == "true":
model = "SFO"
else:
logger.info("firstOrder is set to false which is not meaningful")
return HalfLife(model=model, fit=fit, comment=comment, dt50=i, source=source)
@ -504,10 +508,6 @@ def build_additional_information_from_request(request, type_):
comment_ws = get_parameter_or_empty_string(request, "comment_ws")
source_ws = get_parameter_or_empty_string(request, "source_ws")
model_ws = get_parameter_or_empty_string(request, "model_ws")
if model_ws:
model_ws = HalfLifeModel(model_ws.upper())
fit_ws = get_parameter_or_empty_string(request, "fit_ws")
dt50_total = IntervalParser.from_string(hl_ws_total)
@ -674,8 +674,7 @@ def build_additional_information_from_request(request, type_):
elif type_ == "studywst":
# study_wst_cond = get_parameter(request, "studywstcond")
raise ValueError("studywstcond is not yet implemented")
elif type_ == "pfasconfidence":
return PFASConfidenceParser.from_string(get_parameter(request, "level"))
else:
raise ValueError(f"No corresponding AdditionalInformation for {type_} found!")

34
uv.lock generated
View File

@ -894,7 +894,7 @@ provides-extras = ["ms-login", "dev", "pepper-plugin"]
[[package]]
name = "envipy-additional-information"
version = "0.4.2"
source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?branch=develop#f2f251e0214f016760348730c45e56183d961201" }
source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?branch=develop#0a608c85c73a6ef5c38afea87d2b57fb43f01a70" }
dependencies = [
{ name = "pydantic" },
]
@ -2763,9 +2763,9 @@ dependencies = [
{ name = "typing-extensions", marker = "sys_platform != 'linux' and sys_platform != 'win32'" },
]
wheels = [
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp312-none-macosx_11_0_arm64.whl", hash = "sha256:a47b7986bee3f61ad217d8a8ce24605809ab425baf349f97de758815edd2ef54", upload-time = "2025-10-01T23:35:50Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp313-cp313t-macosx_14_0_arm64.whl", hash = "sha256:fbe2e149c5174ef90d29a5f84a554dfaf28e003cb4f61fa2c8c024c17ec7ca58", upload-time = "2025-10-01T23:35:52Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp313-none-macosx_11_0_arm64.whl", hash = "sha256:057efd30a6778d2ee5e2374cd63a63f63311aa6f33321e627c655df60abdd390", upload-time = "2025-10-01T23:35:55Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp312-none-macosx_11_0_arm64.whl", hash = "sha256:a47b7986bee3f61ad217d8a8ce24605809ab425baf349f97de758815edd2ef54" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp313-cp313t-macosx_14_0_arm64.whl", hash = "sha256:fbe2e149c5174ef90d29a5f84a554dfaf28e003cb4f61fa2c8c024c17ec7ca58" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0-cp313-none-macosx_11_0_arm64.whl", hash = "sha256:057efd30a6778d2ee5e2374cd63a63f63311aa6f33321e627c655df60abdd390" },
]
[[package]]
@ -2785,19 +2785,19 @@ dependencies = [
{ name = "typing-extensions", marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
]
wheels = [
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-linux_s390x.whl", hash = "sha256:0e34e276722ab7dd0dffa9e12fe2135a9b34a0e300c456ed7ad6430229404eb5", upload-time = "2025-10-01T23:33:41Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-manylinux_2_28_aarch64.whl", hash = "sha256:610f600c102386e581327d5efc18c0d6edecb9820b4140d26163354a99cd800d", upload-time = "2025-10-01T23:33:45Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-manylinux_2_28_x86_64.whl", hash = "sha256:cb9a8ba8137ab24e36bf1742cb79a1294bd374db570f09fc15a5e1318160db4e", upload-time = "2025-10-01T23:33:48Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-win_amd64.whl", hash = "sha256:2be20b2c05a0cce10430cc25f32b689259640d273232b2de357c35729132256d", upload-time = "2025-10-01T23:33:52Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-win_arm64.whl", hash = "sha256:99fc421a5d234580e45957a7b02effbf3e1c884a5dd077afc85352c77bf41434", upload-time = "2025-10-01T23:34:10Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313-linux_s390x.whl", hash = "sha256:8b5882276633cf91fe3d2d7246c743b94d44a7e660b27f1308007fdb1bb89f7d", upload-time = "2025-10-01T23:34:15Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313-manylinux_2_28_aarch64.whl", hash = "sha256:a5064b5e23772c8d164068cc7c12e01a75faf7b948ecd95a0d4007d7487e5f25", upload-time = "2025-10-01T23:34:19Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313-manylinux_2_28_x86_64.whl", hash = "sha256:8f81dedb4c6076ec325acc3b47525f9c550e5284a18eae1d9061c543f7b6e7de", upload-time = "2025-10-01T23:34:23Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313-win_amd64.whl", hash = "sha256:e1ee1b2346ade3ea90306dfbec7e8ff17bc220d344109d189ae09078333b0856", upload-time = "2025-10-01T23:34:28Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313-win_arm64.whl", hash = "sha256:64c187345509f2b1bb334feed4666e2c781ca381874bde589182f81247e61f88", upload-time = "2025-10-01T23:34:45Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-manylinux_2_28_aarch64.whl", hash = "sha256:af81283ac671f434b1b25c95ba295f270e72db1fad48831eb5e4748ff9840041", upload-time = "2025-10-01T23:34:50Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-manylinux_2_28_x86_64.whl", hash = "sha256:a9dbb6f64f63258bc811e2c0c99640a81e5af93c531ad96e95c5ec777ea46dab", upload-time = "2025-10-01T23:34:53Z" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-win_amd64.whl", hash = "sha256:6d93a7165419bc4b2b907e859ccab0dea5deeab261448ae9a5ec5431f14c0e64", upload-time = "2025-10-01T23:34:58Z" },
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{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-manylinux_2_28_aarch64.whl", hash = "sha256:610f600c102386e581327d5efc18c0d6edecb9820b4140d26163354a99cd800d" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp312-cp312-manylinux_2_28_x86_64.whl", hash = "sha256:cb9a8ba8137ab24e36bf1742cb79a1294bd374db570f09fc15a5e1318160db4e" },
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{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-manylinux_2_28_aarch64.whl", hash = "sha256:af81283ac671f434b1b25c95ba295f270e72db1fad48831eb5e4748ff9840041" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-manylinux_2_28_x86_64.whl", hash = "sha256:a9dbb6f64f63258bc811e2c0c99640a81e5af93c531ad96e95c5ec777ea46dab" },
{ url = "https://download-r2.pytorch.org/whl/cpu/torch-2.8.0%2Bcpu-cp313-cp313t-win_amd64.whl", hash = "sha256:6d93a7165419bc4b2b907e859ccab0dea5deeab261448ae9a5ec5431f14c0e64" },
]
[[package]]