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191
src/simmate/website/templates/core_components/base_data_types/molecule.html
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<!-- Molecule Info --> | ||
<div class="container p-4"> | ||
<h3>Molecule:</h3> | ||
<script>doodle_molecule('{{ calculation.sdf_str }}', {{ calculation.id }}, 200)</script> | ||
<ul> | ||
<li> | ||
<b>SMILES string:</b> {{ calculation.smiles }} | ||
</li> | ||
<li> | ||
<b>INCHI:</b> {{ calculation.inchi }} | ||
</li> | ||
<li> | ||
<b>INCHI key:</b> {{ calculation.inchi_key }} | ||
</li> | ||
<li> | ||
<b>Number of atoms (non-Hydrogen):</b> {{ calculation.num_atoms }} | ||
</li> | ||
<li> | ||
<b>Number of stereocenters:</b> {{ calculation.num_stereocenters }} | ||
</li> | ||
<li> | ||
<b>Number of rings:</b> {{ calculation.num_rings }} | ||
</li> | ||
<li> | ||
<b>Number of H acceptors:</b> {{ calculation.num_h_acceptors }} | ||
</li> | ||
<li> | ||
<b>Number of H donors:</b> {{ calculation.num_h_donors }} | ||
</li> | ||
<li> | ||
<b>Functional Groups (+ counts):</b> {{ calculation.functional_groups }} | ||
</li> | ||
<li> | ||
<b>LogP (predicted):</b> {{ calculation.log_p_rdkit }} | ||
</li> | ||
<li> | ||
<b>TPSA (predicted):</b> {{ calculation.tpsa_rdkit }} | ||
</li> | ||
<li> | ||
<b>SDF (c-tab) string:</b> <small>{{ calculation.molecule|linebreaks }}</small> | ||
</li> | ||
<li> | ||
<b>Original input:</b> <small>{{ calculation.molecule_original|linebreaks }}</small> | ||
</li> | ||
</ul> | ||
<div class="row py-2"> | ||
<div class="col-xl-4"> | ||
<div class="border border-dark mt-4"> | ||
<script>doodle_molecule('{{ calculation.sdf_str }}', {{ calculation.id }}, 300)</script> | ||
</div> | ||
</div> | ||
<div class="col-xl-8"> | ||
<!-- Molecule formats --> | ||
<ul class="nav nav-tabs nav-bordered mb-3"> | ||
<li class="nav-item"> | ||
<a href="#smiles" | ||
data-bs-toggle="tab" | ||
aria-expanded="false" | ||
class="nav-link active "> | ||
<i class="mdi mdi-home-variant d-md-none d-block"></i> | ||
<span class="d-none d-md-block">SMILES</span> | ||
</a> | ||
</li> | ||
<li class="nav-item"> | ||
<a href="#inchi" | ||
data-bs-toggle="tab" | ||
aria-expanded="true" | ||
class="nav-link"> | ||
<i class="mdi mdi-account-circle d-md-none d-block"></i> | ||
<span class="d-none d-md-block">INCHI</span> | ||
</a> | ||
</li> | ||
<li class="nav-item"> | ||
<a href="#inchi_key" | ||
data-bs-toggle="tab" | ||
aria-expanded="false" | ||
class="nav-link"> | ||
<i class="mdi mdi-settings-outline d-md-none d-block"></i> | ||
<span class="d-none d-md-block">INCHI KEY</span> | ||
</a> | ||
</li> | ||
<li class="nav-item"> | ||
<a href="#sdf_ctab" | ||
data-bs-toggle="tab" | ||
aria-expanded="false" | ||
class="nav-link"> | ||
<i class="mdi mdi-settings-outline d-md-none d-block"></i> | ||
<span class="d-none d-md-block">SDF (c-tab)</span> | ||
</a> | ||
</li> | ||
<li class="nav-item"> | ||
<a href="#origmol" | ||
data-bs-toggle="tab" | ||
aria-expanded="false" | ||
class="nav-link"> | ||
<i class="mdi mdi-settings-outline d-md-none d-block"></i> | ||
<span class="d-none d-md-block">Original Input</span> | ||
</a> | ||
</li> | ||
</ul> | ||
<div class="tab-content"> | ||
<div class="tab-pane show active" id="smiles"> | ||
<p class="text-center">{{ calculation.smiles }}</p> | ||
</div> | ||
<div class="tab-pane" id="inchi"> | ||
<p class="text-center">{{ calculation.inchi }}</p> | ||
</div> | ||
<div class="tab-pane" id="inchi_key"> | ||
<p class="text-center">{{ calculation.inchi_key }}</p> | ||
</div> | ||
<div class="tab-pane" id="sdf_ctab"> | ||
<p> | ||
<small>{{ calculation.molecule|linebreaks }}</small> | ||
</p> | ||
</div> | ||
<div class="tab-pane" id="origmol"> | ||
<p> | ||
<small>{{ calculation.molecule_original|linebreaks }}</small> | ||
</p> | ||
</div> | ||
</div> | ||
<!-- end molecule formats --> | ||
<!-- table of properties --> | ||
<div class="row pt-2"> | ||
<div class="col-xl-6"> | ||
<table class="table table-centered table-striped mb-0 border"> | ||
<tbody> | ||
<tr> | ||
<td>non-H Atoms</td> | ||
<td>{{ calculation.num_atoms }}</td> | ||
</tr> | ||
<tr> | ||
<td>Stereocenters</td> | ||
<td>{{ calculation.num_stereocenters }}</td> | ||
</tr> | ||
<tr> | ||
<td>Rings</td> | ||
<td>{{ calculation.num_rings }}</td> | ||
</tr> | ||
<tr> | ||
<td>H acceptors</td> | ||
<td>{{ calculation.num_h_acceptors }}</td> | ||
</tr> | ||
<tr> | ||
<td>H donors</td> | ||
<td>{{ calculation.num_h_donors }}</td> | ||
</tr> | ||
</tbody> | ||
</table> | ||
</div> | ||
<div class="col-xl-6"> | ||
<table class="table table-centered table-striped mb-0 border"> | ||
<tbody> | ||
<tr> | ||
<td> | ||
Log P (predicted) | ||
</br> | ||
<small>(octanol-water)</small> | ||
</td> | ||
<td>{{ calculation.log_p_rdkit|floatformat:1 }}</td> | ||
</tr> | ||
<tr> | ||
<td>TPSA (predicted)</td> | ||
<td>{{ calculation.tpsa_rdkit|floatformat:1 }}</td> | ||
</tr> | ||
</tbody> | ||
</table> | ||
</div> | ||
</div> | ||
<!-- end table of properties --> | ||
</div> | ||
</div> | ||
<hr> | ||
<div class="row pt-4"> | ||
<div class="col-xl-5"> | ||
<table class="table table-centered table-striped mb-0 border"> | ||
<thead class="table-primary"> | ||
<tr> | ||
<th>Functional Group / Substructure</th> | ||
<th>Counts (#)</th> | ||
</tr> | ||
</thead> | ||
<tbody> | ||
{% for key, value in calculation.functional_groups.items %} | ||
<tr> | ||
<td>{{ key }}</td> | ||
<td>{{ value }}</td> | ||
</tr> | ||
{% endfor %} | ||
</tbody> | ||
</table> | ||
</div> | ||
</div> |
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34 changes: 18 additions & 16 deletions
34
src/simmate/website/templates/core_components/table_entry.html
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