12 Commits

Author SHA1 Message Date
57f5ce089c Make links thicker, reduce timeout trigger time
Some checks failed
CI / test (pull_request) Failing after 20s
API CI / api-tests (pull_request) Failing after 38s
2026-07-09 20:39:48 +02:00
28e5dbbcf5 Unconnected Nodes 2026-07-09 20:30:27 +02:00
8620f98082 Implemented Compound Names / Reaction Names View Option 2026-07-09 20:18:28 +02:00
4ee37b5c71 provide setting link and copy button 2026-07-09 13:55:10 +02:00
c65be30b6b Fix alter name/desc for node, make /node /edge funcitonal 2026-07-09 13:33:53 +02:00
b5e3c1957b underline pes link in templates 2026-07-08 20:24:53 +02:00
3bb9220b22 Fix Classification import, Fix PES Deserialization 2026-07-08 20:20:36 +02:00
d06ed33196 removed debug 2026-07-08 10:46:45 +02:00
ea672ec91a PES Fields in API Output 2026-07-08 10:46:27 +02:00
dfc1309fd3 Added pesLink field to PW Api output 2026-07-08 10:39:01 +02:00
6e2dbccd6c Harmonised proposed field in Json output 2026-07-08 10:32:05 +02:00
b77fbc9b90 implemented non persistent 2026-07-06 15:44:23 +02:00
13 changed files with 460 additions and 47 deletions

View File

@ -4,7 +4,9 @@
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">
<a href="{{ compound_structure.pes_link }}" class="hover:bg-base-200">{{ compound_structure.pes_link }}</a>
<p>
<a href="{{ compound_structure.pes_link }}" class="hover:bg-base-200">{{ compound_structure.pes_link }}</a>
</p>
</div>
</div>

View File

@ -4,7 +4,9 @@
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">
<a href="{{ compound.default_structure.pes_link }}" class="hover:bg-base-200">{{ compound.default_structure.pes_link }}</a>
<p>
<a href="{{ compound.default_structure.pes_link }}" class="hover:bg-base-200">{{ compound.default_structure.pes_link }}</a>
</p>
</div>
</div>

View File

@ -4,7 +4,9 @@
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Link to PES</div>
<div class="collapse-content">
<a href="{{ node.default_node_label.pes_link }}" class="hover:bg-base-200">{{ node.default_node_label.pes_link }}</a>
<p>
<a href="{{ node.default_node_label.pes_link }}" class="hover:bg-base-200">{{ node.default_node_label.pes_link }}</a>
</p>
</div>
</div>

View File

@ -633,9 +633,14 @@ class CompoundSchema(Schema):
reviewStatus: str = Field(False, alias="review_status")
scenarios: List["SimpleScenario"] = Field([], alias="scenarios")
structures: List["CompoundStructureSchema"] = []
pesLink: str | None = Field(None, alias="pes_link")
@staticmethod
def resolve_review_status(obj: CompoundStructure):
def resolve_pes_link(obj: Compound):
return getattr(obj.default_structure, "pes_link", None)
@staticmethod
def resolve_review_status(obj: Compound):
return "reviewed" if obj.package.reviewed else "unreviewed"
@staticmethod
@ -709,6 +714,7 @@ class CompoundStructureSchema(Schema):
reviewStatus: str = Field(None, alias="review_status")
scenarios: List["SimpleScenario"] = Field([], alias="scenarios")
smiles: str = Field(None, alias="smiles")
pesLink: str | None = Field(None, alias="pes_link")
@staticmethod
def resolve_review_status(obj: CompoundStructure):
@ -1695,6 +1701,7 @@ class PathwayNode(Schema):
proposed: List[Dict[str, str]] = Field([], alias="proposed_intermediate")
smiles: str = Field(None, alias="smiles")
pseudo: bool = Field(False, alias="pseudo")
pesLink: str | None = Field(None, alias="pes_link")
@staticmethod
def resolve_atom_count(obj: Node):
@ -1707,24 +1714,10 @@ class PathwayNode(Schema):
# TODO
return []
@staticmethod
def resolve_engineered_intermediate(obj: Node):
# TODO
return False
@staticmethod
def resolve_image(obj: Node):
return f"{obj.default_node_label.url}?image=svg"
@staticmethod
def resolve_image_size(obj: Node):
return 400
@staticmethod
def resolve_proposed_intermediate(obj: Node):
# TODO
return []
class PathwaySchema(Schema):
aliases: List[str] = Field([], alias="aliases")
@ -2392,3 +2385,31 @@ def get_setting(request, setting_uuid):
return 403, {
"message": f"Getting Setting with id {setting_uuid} failed due to insufficient rights!"
}
########
# Util #
########
class NonPersistent(Schema):
smiles: str
setting_url: str = Field(..., alias="settingUri")
@router.post("/util", response={200: Any, 403: Error})
def predict(request, np: Form[NonPersistent]):
try:
print(request.user)
print(np.setting_url)
setting = SettingManager.get_setting_by_url(request.user, np.setting_url)
from epdb.logic import SPathway
spw = SPathway(prediction_setting=setting, root_nodes=[np.smiles])
spw.predict()
return spw.to_json()
except ValueError:
return 403, {
"message": f"Getting Setting with id {np.setting_url} failed due to insufficient rights!"
}

View File

@ -1896,6 +1896,12 @@ class SPathway(object):
"to": to_indices,
}
if edge.rule:
e["rule"] = edge.rule.simple_json()
if edge.probability:
e["probability"] = edge.probability
edges.append(e)
return {

View File

@ -2379,6 +2379,7 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
},
"predicted_properties": predicted_properties,
"is_engineered_intermediate": self.kv.get("is_engineered_intermediate", False),
"proposed": self.is_proposed_intermediate(),
"timeseries": self.get_timeseries_data(),
**structure_data,
}
@ -2452,6 +2453,26 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
return data
def is_proposed_intermediate(self):
collected = defaultdict(dict)
for ai in self.additional_information.filter(
type__in=["ProposedIntermediate", "TransformationProductImportance", "Confidence"]
, scenario__isnull=False
):
collected[str(ai.scenario.uuid)]["scenarioId"] = ai.scenario.url
collected[str(ai.scenario.uuid)]["scenarioName"] = ai.scenario.name
if ai.type == "ProposedIntermediate":
collected[str(ai.scenario.uuid)]["proposed"] = True
if ai.type == "Confidence":
collected[str(ai.scenario.uuid)]["Confidence"] = ai.get().level
if ai.type == "TransformationProductImportance":
collected[str(ai.scenario.uuid)]["Transformation product importance"] = ai.get().importance.value
return list(collected.values())
def simple_json(self, include_description=False):
res = super().simple_json()
name = res.get("name", None)

View File

@ -2482,7 +2482,22 @@ def package_pathway_node(request, package_uuid, pathway_uuid, node_uuid):
return JsonResponse({"success": current_node.url})
return HttpResponseBadRequest()
new_node_name = request.POST.get("node-name")
new_node_description = request.POST.get("node-description")
if any([new_node_name, new_node_description]):
if new_node_name is not None and new_node_name.strip() != "":
new_node_name = nh3.clean(new_node_name.strip(), tags=s.ALLOWED_HTML_TAGS).strip()
current_node.name = new_node_name
if new_node_description is not None and new_node_description.strip() != "":
new_node_description = nh3.clean(new_node_description.strip(), tags=s.ALLOWED_HTML_TAGS).strip()
current_node.description = new_node_description
current_node.save()
return redirect(current_node.url)
return error(request, "Node update failed!", "No changes were made to the node")
else:
return HttpResponseNotAllowed(["GET", "POST"])

View File

@ -5,6 +5,125 @@
*/
document.addEventListener('alpine:init', () => {
const basePagination = (
items,
currentPage,
totalPages,
totalItems,
perPage,
isReviewed,
instanceId
) => ({
items,
currentPage,
totalPages,
totalItems,
perPage,
isReviewed,
instanceId,
get paginatedItems() {
return this.items;
},
get showingStart() {
if (this.totalItems === 0) return 0;
return (this.currentPage - 1) * this.perPage + 1;
},
get showingEnd() {
if (this.totalItems === 0) return 0;
return Math.min((this.currentPage - 1) * this.perPage + this.items.length, this.totalItems);
},
nextPage() {
if (this.currentPage < this.totalPages) {
this.fetchPage(this.currentPage + 1);
}
},
prevPage() {
if (this.currentPage > 1) {
this.fetchPage(this.currentPage - 1);
}
},
goToPage(page) {
if (page >= 1 && page <= this.totalPages) {
this.fetchPage(page);
}
},
get pageNumbers() {
const pages = [];
const total = this.totalPages;
const current = this.currentPage;
if (total === 0) {
return pages;
}
if (total <= 7) {
for (let i = 1; i <= total; i++) {
pages.push({ page: i, isEllipsis: false, key: `${this.instanceId}-page-${i}` });
}
} else {
pages.push({ page: 1, isEllipsis: false, key: `${this.instanceId}-page-1` });
let rangeStart;
let rangeEnd;
if (current <= 4) {
rangeStart = 2;
rangeEnd = 5;
} else if (current >= total - 3) {
rangeStart = total - 4;
rangeEnd = total - 1;
} else {
rangeStart = current - 1;
rangeEnd = current + 1;
}
if (rangeStart > 2) {
pages.push({ page: '...', isEllipsis: true, key: `${this.instanceId}-ellipsis-start` });
}
for (let i = rangeStart; i <= rangeEnd; i++) {
pages.push({ page: i, isEllipsis: false, key: `${this.instanceId}-page-${i}` });
}
if (rangeEnd < total - 1) {
pages.push({ page: '...', isEllipsis: true, key: `${this.instanceId}-ellipsis-end` });
}
pages.push({ page: total, isEllipsis: false, key: `${this.instanceId}-page-${total}` });
}
return pages;
}
});
Alpine.data('paginatedList',
(items, options = {}) => ({
...basePagination(items,1, 0, 0, options.perPage || 50, options.isReviewed || false, options.instanceId || Math.random().toString(36).substring(2, 9),),
init() {
this.fetchPage(1);
},
async fetchPage(page) {
this.totalItems = this.items.length;
this.totalPages = Math.ceil(this.items.length / this.perPage);
this.currentPage = page
const start = page * this.perPage - this.perPage;
const end = page * this.perPage;
return this.items.slice(start, end);
}
}));
Alpine.data('remotePaginatedList', (options = {}) => ({
items: [],
currentPage: 1,

View File

@ -67,6 +67,9 @@ function draw(pathway, elem) {
const horizontalSpacing = 75; // horizontal space between nodes
const depthMap = new Map();
// Avoid leaving unconnected Nodes leaving the viewport
nodes.forEach(node => {if (node.depth < 0) node.depth = 0;});
// Sort nodes by depth first to minimize crossings
const sortedNodes = [...nodes].sort((a, b) => a.depth - b.depth);
@ -154,6 +157,10 @@ function draw(pathway, elem) {
});
node.attr("transform", d => `translate(${d.x},${d.y})`);
linkText
.attr("x", d => (d.source.x + d.target.x) / 2)
.attr("y", d => (d.source.y + d.target.y) / 2);
}
function dragstarted(event, d) {
@ -256,7 +263,7 @@ function draw(pathway, elem) {
}
// Wait before showing popup (ms)
var popupWaitBeforeShow = 1000;
var popupWaitBeforeShow = 500;
// Custom popover element
let popoverTimeout = null;
@ -647,21 +654,31 @@ function draw(pathway, elem) {
.on("tick", ticked);
// Kanten zeichnen
const link = zoomable.append("g")
.selectAll("path")
.data(links)
.enter().append("path")
// 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) {
const linkGroup = zoomable.append("g")
.selectAll("g")
.data(links)
.enter()
.append("g")
.attr("class", "link-group");
const link = linkGroup
.append("path")
.attr("class", d => d.target.pseudo ? "link_no_arrow" : "link")
.attr("marker-end", d => d.target.pseudo ? "" : "url(#arrow)")
.attr("fill", "none")
// 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) {
const wasHighlighted = d3.select(this).classed("highlighted");
d3.selectAll("path").classed("highlighted", false);
d3.selectAll("path").classed("highlighted", false);
if (!wasHighlighted) {
const toHighlight = [];
toHighlight.push(d.el);
@ -688,6 +705,18 @@ function draw(pathway, elem) {
}
});
const linkText = linkGroup
.append("text")
.attr("class", "link-label")
.attr("text-anchor", "middle")
.attr("dy", -6)
.style("font-size", "4px")
.style("pointer-events", "none")
.style("display", "none")
.text(d => d.name)
.attr("x", d => (d.source.x + d.target.x) / 2)
.attr("y", d => (d.source.y + d.target.y) / 2);
// add element to links array
link.each(function (d) {
d.el = this; // attach the DOM element to the data object

View File

@ -55,6 +55,15 @@
</div>
</div>
<!-- Description -->
{% if node.description and node.description != "no description" %}
<div class="collapse-arrow bg-base-200 collapse">
<input type="checkbox" checked />
<div class="collapse-title text-xl font-medium">Description</div>
<div class="collapse-content">{{ node.description }}</div>
</div>
{% endif %}
{% epdb_slot_templates "epdb.objects.node.viz" as viz_templates %}
{% for tpl in viz_templates %}

View File

@ -21,6 +21,7 @@
.link {
stroke: #999;
stroke-opacity: 0.6;
stroke-width: 1.5px;
/* marker-end: url(#arrow); */
}
@ -177,6 +178,52 @@
tabindex="0"
class="dropdown-content menu bg-base-100 rounded-box z-50 w-60 p-2"
>
<li>
<a id="compound-names-toggle-button" class="cursor-pointer">
<svg
id="compound-names-icon"
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-eye"
>
<path
d="M2 12s3-7 10-7 10 7 10 7-3 7-10 7-10-7-10-7Z"
/>
<circle cx="12" cy="12" r="3" />
</svg>
Compound Names
</a>
</li>
<li>
<a id="reaction-names-toggle-button" class="cursor-pointer">
<svg
id="reaction-names-icon"
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-eye"
>
<path
d="M2 12s3-7 10-7 10 7 10 7-3 7-10 7-10-7-10-7Z"
/>
<circle cx="12" cy="12" r="3" />
</svg>
Reaction Names
</a>
</li>
{% if pathway.setting.model.app_domain %}
<li>
<a id="app-domain-toggle-button" class="cursor-pointer">
@ -497,6 +544,10 @@
{{ pathway.d3_json|json_script:"pathway" }}
<script>
// Global switch for compound names view
var compoundNamesViewEnabled = false;
// Gloabl switch for reaction names view
var reactionNamesViewEnabled = false;
// Global switch for app domain view
var appDomainViewEnabled = false;
// Global switch for timeseries view
@ -532,6 +583,67 @@
descContent.innerHTML = newDesc;
}
const compoundNamesBtn = document.getElementById("compound-names-toggle-button");
if (compoundNamesBtn) {
compoundNamesBtn.addEventListener("click", function () {
compoundNamesViewEnabled = !compoundNamesViewEnabled;
const icon = document.getElementById("compound-names-icon");
if (compoundNamesViewEnabled) {
// Change to eye-off icon
icon.innerHTML =
'<path d="M9.88 9.88a3 3 0 1 0 4.24 4.24"/><path d="M10.73 5.08A10.43 10.43 0 0 1 12 5c7 0 10 7 10 7a13.16 13.16 0 0 1-1.67 2.68"/><path d="M6.61 6.61A13.526 13.526 0 0 0 2 12s3 7 10 7a9.74 9.74 0 0 0 5.39-1.61"/><line x1="2" x2="22" y1="2" y2="22"/>';
nodes.forEach((x) => {
if (x.name) {
d3.select(x.el)
.append("text")
.text(d => d.name)
.attr("text-anchor", "middle")
.attr("y", -20)
.style("font-size", "4px");
}
});
} else {
// Change back to eye icon
icon.innerHTML =
'<path d="M2 12s3-7 10-7 10 7 10 7-3 7-10 7-10-7-10-7Z"/><circle cx="12" cy="12" r="3"/>';
nodes.forEach((x) => {
d3.select(x.el)
.select("text")
.remove()
})
}
});
}
const reactionNamesBtn = document.getElementById("reaction-names-toggle-button");
if (reactionNamesBtn) {
reactionNamesBtn.addEventListener("click", function () {
reactionNamesViewEnabled = !reactionNamesViewEnabled;
const icon = document.getElementById("reaction-names-icon");
if (reactionNamesViewEnabled) {
// Change to eye-off icon
icon.innerHTML =
'<path d="M9.88 9.88a3 3 0 1 0 4.24 4.24"/><path d="M10.73 5.08A10.43 10.43 0 0 1 12 5c7 0 10 7 10 7a13.16 13.16 0 0 1-1.67 2.68"/><path d="M6.61 6.61A13.526 13.526 0 0 0 2 12s3 7 10 7a9.74 9.74 0 0 0 5.39-1.61"/><line x1="2" x2="22" y1="2" y2="22"/>';
d3.selectAll(".link-label")
.style("display", null);
} else {
// Change back to eye icon
icon.innerHTML =
'<path d="M2 12s3-7 10-7 10 7 10 7-3 7-10 7-10-7-10-7Z"/><circle cx="12" cy="12" r="3"/>';
d3.selectAll(".link-label")
.style("display", "none");
}
});
}
// App domain toggle
const appDomainBtn = document.getElementById("app-domain-toggle-button");
if (appDomainBtn) {

View File

@ -24,6 +24,76 @@
<td>Setting Name</td>
<td>{{ setting_to_render.name }}</td>
</tr>
<tr>
<td>Setting URL</td>
<td>
<a href="{{ setting_to_render.url }}" class="link link-primary">{{ setting_to_render.url }}</a>
<div
x-data="{
value: '{{ setting_to_render.url }}',
copied: false,
async copy() {
await navigator.clipboard.writeText(this.value)
this.copied = true
setTimeout(() => {
this.copied = false
}, 1500)
}
}"
class="join"
>
<button
type="button"
class="btn btn-ghost"
:data-tip="copied ? 'Copied!' : 'Copy'"
@click="copy"
aria-label="Copy to clipboard"
>
<svg
x-show="!copied"
xmlns="http://www.w3.org/2000/svg"
class="h-4 w-4"
fill="none"
viewBox="0 0 24 24"
stroke="currentColor"
stroke-width="2"
>
<path
stroke-linecap="round"
stroke-linejoin="round"
d="M8 16H6a2 2 0 01-2-2V6a2 2 0 012-2h8a2 2 0 012 2v2"
/>
<rect
width="12"
height="12"
x="8"
y="8"
rx="2"
ry="2"
/>
</svg>
<svg
x-show="copied"
xmlns="http://www.w3.org/2000/svg"
class="h-4 w-4"
fill="none"
viewBox="0 0 24 24"
stroke="currentColor"
stroke-width="2"
>
<path
stroke-linecap="round"
stroke-linejoin="round"
d="M5 13l4 4L19 7"
/>
</svg>
</button>
</div>
</td>
</tr>
{% if setting_to_render.description %}
<tr>
<td>Setting Description</td>

View File

@ -36,7 +36,7 @@ from epdb.models import (
Setting,
SimpleAmbitRule,
SimpleRDKitRule,
SimpleRule,
SimpleRule, Group,
)
from utilities.chem import FormatConverter
@ -44,7 +44,7 @@ logger = logging.getLogger(__name__)
Package = s.GET_PACKAGE_MODEL()
if TYPE_CHECKING:
from epdb.logic import SPathway
from epdb.logic import SPathway, GroupManager
class LicenseExportSchema(Schema):
@ -123,8 +123,8 @@ class PESCompoundExportSchema(RefCompoundExportSchema):
description: str
aliases: List[str]
default_structure: RefCompoundStructureExportSchema
structures: List["CompoundStructureExportSchema"]
structures: List["PESCompoundStructureExportSchema"]
scenarios: List[RefScenarioExportSchema]
class PESCompoundStructureExportSchema(RefCompoundStructureExportSchema):
@ -277,7 +277,7 @@ class PackageExportSchema(Schema):
@staticmethod
def resolve_classification_level(obj):
if isinstance(obj, str):
if isinstance(obj, dict):
return obj["classification_level"]
return obj.Classification(obj.classification_level).name
@ -602,15 +602,20 @@ class PackageImporter:
package_license = License.objects.get(link=parsed.license.link) if parsed.license else None
package_classification_level = Package.Classification[parsed.classification_level.upper()]
package = Package.objects.create(
uuid=package_uuid,
name=f"{parsed.name} - Imported at {datetime.now()}",
description=parsed.description,
reviewed=False, # Everything will be imported as non reviewed
license=package_license,
classification_level=package_classification_level,
data_pool=parsed.data_pool,
)
print(parsed.classification_level, "->", package_classification_level)
package = Package()
package.uuid = package_uuid
package.name = f"{parsed.name} - Imported at {datetime.now()}"
package.description = parsed.description
package.reviewed = False
package.license = package_license
package.classification_level = package_classification_level
if package_classification_level == Package.Classification.SECRET:
package.data_pool = Group.objects.get(uuid=parsed.data_pool.uuid)
package.save()
# Import Elements
self._import_compounds(package, parsed.compounds)