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bobbypaton commited on
Commit ·
444d6ac
1
Parent(s): 395bfe9
Deploy ALFABET to HF Spaces
Browse files
bde_prediction/bde_flask/templates/neighbor.html
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@@ -3,7 +3,7 @@
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{% block content %}
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<h2 id="smiles-title">{{ smiles }}</h2>
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<div id='drawing'>{{ bde_row['svg'] }}</div>
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<div id='bde_reg'>
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<p>
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<div id='frags' class="row">
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{% for key,value in neighbor_df.iterrows() %}
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<div class="col-sm-6 col-md-6 media fragment">
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<div class='media-left'>{{ value['svg'] }}</div>
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<div class="media-body">
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<h4 class='media-heading'>{{ value['molecule'] }}</h4>
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<strong>BDE(DFT):</strong><em> {{ '{0:0.1f}'.format(value['bde']) }} kcal/mol</em><br/>
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{% block content %}
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<h2 id="smiles-title">{{ smiles }}</h2>
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<div id='drawing'>{{ bde_row['svg'] | safe}}</div>
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<div id='bde_reg'>
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<p>
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<div id='frags' class="row">
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{% for key,value in neighbor_df.iterrows() %}
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<div class="col-sm-6 col-md-6 media fragment">
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<div class='media-left'>{{ value['svg'] | safe}}</div>
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<div class="media-body">
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<h4 class='media-heading'>{{ value['molecule'] }}</h4>
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<strong>BDE(DFT):</strong><em> {{ '{0:0.1f}'.format(value['bde']) }} kcal/mol</em><br/>
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bde_prediction/bde_flask/templates/outlier.html
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@@ -6,7 +6,7 @@
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<h3>Molecule out of scope</h3>
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<p>Unfortunately, the tool currently only supports uncharged, closed-shell molecules with C, H, N, O, F, P, S, Cl, Br, and I atoms, and where we have sufficient training data. The following parts of the molecule are unsupported due to a lack of training data:</p>
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<div id='drawing'>{{ mol_svg }}</div>
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{% endblock %}
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<h3>Molecule out of scope</h3>
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<p>Unfortunately, the tool currently only supports uncharged, closed-shell molecules with C, H, N, O, F, P, S, Cl, Br, and I atoms, and where we have sufficient training data. The following parts of the molecule are unsupported due to a lack of training data:</p>
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<div id='drawing'>{{ mol_svg | safe}}</div>
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{% endblock %}
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bde_prediction/bde_flask/templates/result.html
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<div id='frags' class="row">
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{% for key,value in df.iterrows() %}
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<div class="col-sm-6 col-md-6 media fragment">
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<div class='media-left'>{{ value['svg'] }}</div>
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<div class="media-body">
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<h4 class='media-heading'>Bond {{ key + 1 }}</h4>
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<strong>Bond Type:</strong> {{ value['bond_type'] }}<br/>
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<div id='frags' class="row">
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{% for key,value in df.iterrows() %}
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<div class="col-sm-6 col-md-6 media fragment">
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<div class='media-left'>{{ value['svg'] | safe }}</div>
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<div class="media-body">
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<h4 class='media-heading'>Bond {{ key + 1 }}</h4>
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<strong>Bond Type:</strong> {{ value['bond_type'] }}<br/>
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