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App Domain Pathway Prediction (#47)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#47
This commit is contained in:
jebus
2025-08-19 02:53:56 +12:00
parent 3308d47071
commit c3c1d4f5cf
9 changed files with 424 additions and 178 deletions
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54
static/js/pw.js
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@ -1,4 +1,4 @@
console.log("loaded")
console.log("loaded pw.js")
function predictFromNode(url) {
@ -144,6 +144,16 @@ function draw(pathway, elem) {
function node_popup(n) {
popupContent = "<a href='" + n.url +"'>" + n.name + "</a><br>";
popupContent += "Depth " + n.depth + "<br>"
if (appDomainViewEnabled) {
if(n.app_domain != null) {
popupContent += "This compound is " + (n.app_domain['inside_app_domain'] ? "inside" : "outside") + " the Applicability Domain derived from the chemical (PCA) space constructed using the training data." + "<br>"
if (n.app_domain['uncovered_functional_groups']) {
popupContent += "Compound contains functional groups not covered by the training set <br>"
}
}
}
popupContent += "<img src='" + n.image + "' width='"+ 20 * nodeRadius +"'><br>"
if (n.scenarios.length > 0) {
popupContent += '<b>Half-lives and related scenarios:</b><br>'
@ -162,6 +172,18 @@ function draw(pathway, elem) {
function edge_popup(e) {
popupContent = "<a href='" + e.url +"'>" + e.name + "</a><br>";
if(e.app_domain){
adcontent = "<p>";
if(e.app_domain["times_triggered"]) {
adcontent += "This rule triggered " + e.app_domain["times_triggered"] + " times in the training set<br>";
}
adcontent += "Reliability " + e.app_domain["reliability"].toFixed(2) + " (" + (e.app_domain["reliability"] > e.app_domain["reliability_threshold"] ? "&gt" : "&lt") + " Reliability Threshold of " + e.app_domain["reliability_threshold"] + ")<br>";
adcontent += "Local Compatibility " + e.app_domain["local_compatibility"].toFixed(2) + " (" + (e.app_domain["local_compatibility"] > e.app_domain["local_compatibility_threshold"] ? "&gt" : "&lt") + " Local Compatibility Threshold of " + e.app_domain["local_compatibility_threshold"] + ")<br>";
adcontent += "</p>";
}
popupContent += adcontent;
popupContent += "<img src='" + e.image + "' width='"+ 20 * nodeRadius +"'><br>"
if (e.reaction_probability) {
popupContent += '<b>Probability:</b><br>' + e.reaction_probability.toFixed(3) + '<br>';
@ -233,13 +255,12 @@ function draw(pathway, elem) {
.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")
// .on("mouseover", (event, d) => {
// tooltip.style("visibility", "visible")
// .text(`Link: ${d.source.id} → ${d.target.id}`)
// .style("top", `${event.pageY + 5}px`)
// .style("left", `${event.pageX + 5}px`);
// })
// .on("mouseout", () => tooltip.style("visibility", "hidden"));
.attr("marker-end", d => d.target.pseudo ? '' : 'url(#arrow)')
// add element to links array
link.each(function(d) {
d.el = this; // attach the DOM element to the data object
});
pop_add(link, "Reaction", edge_popup);
@ -255,16 +276,6 @@ function draw(pathway, elem) {
.on("click", function (event, d) {
d3.select(this).select("circle").classed("highlighted", !d3.select(this).select("circle").classed("highlighted"));
})
// .on("mouseover", (event, d) => {
// if (d.pseudo) {
// return
// }
// tooltip.style("visibility", "visible")
// .text(`Node: ${d.id} Depth: ${d.depth}`)
// .style("top", `${event.pageY + 5}px`)
// .style("left", `${event.pageX + 5}px`);
// })
// .on("mouseout", () => tooltip.style("visibility", "hidden"));
// Kreise für die Knoten hinzufügen
node.append("circle")
@ -280,5 +291,10 @@ function draw(pathway, elem) {
.attr("width", nodeRadius * 2)
.attr("height", nodeRadius * 2);
pop_add(node, "Compound", node_popup);
// add element to nodes array
node.each(function(d) {
d.el = this; // attach the DOM element to the data object
});
pop_add(node, "Compound", node_popup);
}