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Experimental App Domain (#43)

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Backend App Domain done, Frontend missing

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#43
This commit is contained in:
jebus
2025-08-08 20:52:21 +12:00
parent 280ddc7205
commit 579cd519d0
14 changed files with 1094 additions and 574 deletions
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97
templates/modals/collections/new_model_modal.html
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@ -16,14 +16,14 @@
<div class="jumbotron">Create a new Model to
limit the number of degradation products in the
prediction. You just need to set a name and the packages
you want the object to be based on. If you want to use the
default options suggested by us, simply click Submit,
otherwise click Advanced Options.
you want the object to be based on. There are multiple types of models available.
For additional information have a look at our
<a target="_blank" href="https://wiki.envipath.org/index.php/relative-reasoning" role="button">wiki &gt;&gt;</a>
</div>
<label for="name">Name</label>
<input id="name" name="model-name" class="form-control" placeholder="Name"/>
<label for="description">Description</label>
<input id="description" name="model-description" class="form-control"
<label for="model-name">Name</label>
<input id="model-name" name="model-name" class="form-control" placeholder="Name"/>
<label for="model-description">Description</label>
<input id="model-description" name="model-description" class="form-control"
placeholder="Description"/>
<label for="model-type">Model Type</label>
<select id="model-type" name="model-type" class="form-control" data-width='100%'>
@ -35,7 +35,7 @@
<!-- ML Based Form-->
<div id="ml-relative-reasoning-specific-form">
<!-- Rule Packages -->
<label>Rule Packages</label><br>
<label for="ml-relative-reasoning-rule-packages">Rule Packages</label>
<select id="ml-relative-reasoning-rule-packages" name="ml-relative-reasoning-rule-packages"
data-actions-box='true' class="form-control" multiple data-width='100%'>
<option disabled>Reviewed Packages</option>
@ -53,7 +53,7 @@
{% endfor %}
</select>
<!-- Data Packages -->
<label>Data Packages</label><br>
<label for="ml-relative-reasoning-data-packages" >Data Packages</label>
<select id="ml-relative-reasoning-data-packages" name="ml-relative-reasoning-data-packages"
data-actions-box='true' class="form-control" multiple data-width='100%'>
<option disabled>Reviewed Packages</option>
@ -77,22 +77,24 @@
class="form-control">
<option value="MACCS" selected>MACCS Fingerprinter</option>
</select>
{% if meta.enabled_features.PLUGINS %}
{% if meta.enabled_features.PLUGINS and additional_descriptors %}
<!-- Property Plugins go here -->
<label for="ml-relative-reasoning-additional-fingerprinter">Fingerprinter</label>
<select id="ml-relative-reasoning-additional-fingerprinter"
name="ml-relative-reasoning-additional-fingerprinter"
class="form-control">
<label for="ml-relative-reasoning-additional-fingerprinter">Additional Fingerprinter / Descriptors</label>
<select id="ml-relative-reasoning-additional-fingerprinter" name="ml-relative-reasoning-additional-fingerprinter" class="form-control">
<option disabled selected>Select Additional Fingerprinter / Descriptor</option>
{% for k, v in additional_descriptors.items %}
<option value="{{ v }}">{{ k }}</option>
{% endfor %}
</select>
{% endif %}
<label for="ml-relative-reasoning-threshold">Threshold</label>
<input type="number" min="0" max="1" step="0.05" value="0.5"
id="ml-relative-reasoning-threshold"
name="ml-relative-reasoning-threshold" class="form-control">
<!-- Evaluation -->
<label>Evaluation Packages</label><br>
<label for="ml-relative-reasoning-evaluation-packages">Evaluation Packages</label>
<select id="ml-relative-reasoning-evaluation-packages" name="ml-relative-reasoning-evaluation-packages"
data-actions-box='true' class="form-control" multiple data-width='100%'>
<option disabled>Reviewed Packages</option>
@ -110,6 +112,26 @@
{% endfor %}
</select>
{% if meta.enabled_features.APPLICABILITY_DOMAIN %}
<!-- Build AD? -->
<div class="checkbox">
<label>
<input type="checkbox" id="build-app-domain" name="build-app-domain">Also build an Applicability Domain?
</label>
</div>
<!-- Num Neighbors -->
<label for="num-neighbors">Number of Neighbors</label>
<input id="num-neighbors" name="num-neighbors" type="number" class="form-control" value="5"
step="1" min="0" max="10">
<!-- Local Compatibility -->
<label for="local-compatibility-threshold">Local Compatibility Threshold</label>
<input id="local-compatibility-threshold" name="local-compatibility-threshold" type="number"
class="form-control" value="0.5" step="0.01" min="0" max="1">
<!-- Reliability -->
<label for="reliability-threshold">Reliability Threshold</label>
<input id="reliability-threshold" name="reliability-threshold" type="number"
class="form-control" value="0.5" step="0.01" min="0" max="1">
{% endif %}
</div>
<!-- Rule Based Based Form-->
<div id="rule-based-relative-reasoning-specific-form">
@ -118,47 +140,9 @@
<!-- EnviFormer-->
<div id="enviformer-specific-form">
<label for="enviformer-threshold">Threshold</label>
<input type="number" min="0" , max="1" step="0.05" value="0.5" id="enviformer-threshold"
<input type="number" min="0" max="1" step="0.05" value="0.5" id="enviformer-threshold"
name="enviformer-threshold" class="form-control">
</div>
{% if meta.enabled_features.APPLICABILITY_DOMAIN %}
<div class="modal-body hide" data-step="3" data-title="Advanced Options II">
<div class="jumbotron">Selection of parameter values for the Applicability Domain process.
Number of Neighbours refers to a requirement on the minimum number of compounds from the
training
dataset that has at least one triggered transformation rule that is common with the compound
being
analyzed.
Reliability Threshold is a requirement on the average tanimoto distance to the set number of
"nearest neighbours" (Number of neighbours with the smallest tanimoto distances).
Local Compatibility Threshold is a requirement on the average F1 score determined from the
number of
nearest neighbours, using their respective precision and recall values computed from the
agreement
between their observed and triggered rules.
You can learn more about it in our wiki!
</div>
<!-- Use AD? -->
<div class="checkbox">
<label>
<input type="checkbox" id="buildAD" name="buildAD">Also build an Applicability Domain?
</label>
</div>
<!-- Num Neighbours -->
<label for="adK">Number of Neighbours</label>
<input id="adK" name="adK" type="number" class="form-control" value="5" step="1" min="0"
max="10">
<!-- F1 Threshold -->
<label for="localCompatibilityThreshold">Local Compatibility Threshold</label>
<input id="localCompatibilityThreshold" name="localCompatibilityThreshold" type="number"
class="form-control" value="0.5" step="0.01" min="0" max="1">
<!-- Percentile Threshold -->
<label for="reliabilityThreshold">Reliability Threshold</label>
<input id="reliabilityThreshold" name="reliabilityThreshold" type="number" class="form-control"
value="0.5" step="0.01" min="0" max="1">
</div>
{% endif %}
</form>
</div>
<div class="modal-footer">
@ -179,6 +163,9 @@ $(function() {
$("#ml-relative-reasoning-rule-packages").selectpicker();
$("#ml-relative-reasoning-data-packages").selectpicker();
$("#ml-relative-reasoning-evaluation-packages").selectpicker();
if ($('#ml-relative-reasoning-additional-fingerprinter').length > 0) {
$("#ml-relative-reasoning-additional-fingerprinter").selectpicker();
}
// On change hide all and show only selected
$("#model-type").change(function() {