added chem drawer
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@ -1,6 +1,6 @@
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from flask_wtf import FlaskForm
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from flask_wtf import FlaskForm
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from flask_wtf.file import FileField, FileRequired, FileAllowed
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from flask_wtf.file import FileField, FileRequired, FileAllowed
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from wtforms import StringField, DecimalField, IntegerField
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from wtforms import StringField, DecimalField, IntegerField, SelectField
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from wtforms.validators import DataRequired, Email
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from wtforms.validators import DataRequired, Email
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@ -35,4 +35,5 @@ class statusForm(FlaskForm):
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jobID = StringField('Job ID',validators=[DataRequired()])
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jobID = StringField('Job ID',validators=[DataRequired()])
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class generateSMILES(FlaskForm):
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class generateSMILES(FlaskForm):
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n = IntegerField('Number of Molecules to Generate',default=1,validators=[DataRequired()])
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n = IntegerField('Number of Molecules to Generate',default=1,validators=[DataRequired()])
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#modelSelection = SelectField('Model',choices=[("alpha","Alpha"),("beta","Beta")])
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@ -10,6 +10,10 @@
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{{ form.n.label }}
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{{ form.n.label }}
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{{ form.n(class="form-control")}}
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{{ form.n(class="form-control")}}
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</div>
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</div>
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<!--<div class="form-row">
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{\{ form.modelSelection.label }}
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{\{ form.modelSelection(class="form-control")}}
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</div>-->
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<br>
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<br>
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<div class="form-row">
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<div class="form-row">
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<button type="submit" class="btn btn-primary">Submit</button>
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<button type="submit" class="btn btn-primary">Submit</button>
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@ -17,8 +21,23 @@
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</form>
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</form>
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{% if result %}
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{% if result %}
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</b>what the frick</b>
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</b>Generated Compounds</b>
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<i>{{result}}</i>
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<script src="https://unpkg.com/smiles-drawer@1.0.10/dist/smiles-drawer.min.js"></script>
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<script>
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let options = {};
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let smilesDrawer = new SmilesDrawer.Drawer(options);
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</script>
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{% for x in range(result|length) %}
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<!--<i>{\{result}}</i>-->
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<p>{{result[x]}}</p>
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<canvas id="canvas-{{x}}" width="500" height="500"></canvas>
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<script>
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SmilesDrawer.parse('{{result[0]}}', function(tree) {
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smilesDrawer.draw(tree, "canvas-{{x}}", "dark", false);
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console.log(smilesDrawer.draw(tree, "canvas-{{x}}", "light", false))
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});
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</script>
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{% endfor %}
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{% endif %}
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{% endif %}
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{% endblock %}
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{% endblock %}
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@ -6,6 +6,7 @@
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<ul>
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<ul>
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<li><a href="{{ url_for('dock_upload') }}">Dock and Report</a></li>
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<li><a href="{{ url_for('dock_upload') }}">Dock and Report</a></li>
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<li><a href="{{ url_for('status')}}">Job Status</a></li>
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<li><a href="{{ url_for('status')}}">Job Status</a></li>
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<li><a href="{{ url_for('generate') }}">Generate</a></li>
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</ul>
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</ul>
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<img src="{{url_for('static',filename='assets/workingInALaboratory.svg')}}" />
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<img src="{{url_for('static',filename='assets/workingInALaboratory.svg')}}" />
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@ -142,6 +142,7 @@ def generate():
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if request.method == 'POST' and form.validate_on_submit():
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if request.method == 'POST' and form.validate_on_submit():
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result = gen.sample(form.n.data)
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result = gen.sample(form.n.data)
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print(tfWorking)
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if tfWorking == 0:
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if tfWorking == 0:
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flash("Failed to initialise the model!","danger")
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flash("Failed to initialise the model!","danger")
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else:
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else:
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