compound_card.html 11 KB
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{% extends "base.html" %}

    
{% block title %}compound detail{% endblock %}

{% block content %}
{% include "kekule_display.html" %}
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<div class="container-fluid">
<div class="row flex-xl-nowrap">
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    <div class="col-3">
        <div class="nav flex-column nav-pills" id="v-pills-tab" role="tablist">
          <a class="nav-link active" id="v-pills-compound-tab" data-toggle="pill" href="#v-pills-compound" role="tab" aria-controls="v-pills-compound" aria-expanded="true">Compound</a>
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          <a class="nav-link" id="v-pills-physicochemistry-tab" data-toggle="pill" href="#v-pills-physicochemistry" role="tab" aria-controls="v-pills-physicochemistry" aria-expanded="true">Physicochemistry</a>
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          <a class="nav-link" id="v-pills-pharmacology-tab" data-toggle="pill" href="#v-pills-pharmacology" role="tab" aria-controls="v-pills-pharmacology" aria-expanded="true">Pharmocology</a>
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          <a class="nav-link" id="v-pills-drugsimilarity-tab" data-toggle="pill" href="#v-pills-drugsimilarity" role="tab" aria-controls="v-pills-drugsimilarity" aria-expanded="true">Drug similarity</a>
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        </div>
    </div>
    <div class="col-9">
        <div class="tab-content" id="v-pills-tabContent">
          <div class="tab-pane fade show active" id="v-pills-compound" role="tabpanel" aria-labelledby="v-pills-compound-tab">
            <div class="card">
               <div class="card-body">
               {% include "pubchem_img.html" %}
               <ul class="list-group">
                   <li class="list-group-item">Common name: {{ compound.common_name }}</li>
                   <li class="list-group-item">Canonical SMILES: {{ compound.canonical_smile }}</li>
                   <li class="list-group-item">IUPAC name: {{ compound.iupac_name }}</li>
                   <li class="list-group-item">Aromatic ratio: {{ compound.aromatic_ratio }}</li>
                   <li class="list-group-item">Balaban index: {{ compound.balaban_index }}</li>
                   <li class="list-group-item">Fsp3: {{ compound.fsp3 }}</li>
                   <li class="list-group-item">GC molar refractivity: {{ compound.gc_molar_refractivity }}</li>
                   <li class="list-group-item" title="Partition coefficient octanol-1/water, with pKa information">LogD: {{ compound.log_d }}</li>
                   <li class="list-group-item" title="Partition coefficient octanol-1/water">ALogP: {{ compound.a_log_p }}</li>
                   <li class="list-group-item" title="computed with VdW radii">Mean atom volume: {{ compound.mean_atom_vol_vdw }}</li>
                   <li class="list-group-item">Molecular weight: {{ compound.molecular_weight }}</li>
                   <li class="list-group-item">Number of hydrogen bond acceptors: {{ compound.nb_acceptor_h }}</li>
                   <li class="list-group-item">Number of aliphatics amines: {{ compound.nb_aliphatic_amines }}</li>
                   <li class="list-group-item">Number of aromatic bonds: {{ compound.nb_aromatic_bonds }}</li>
                   <li class="list-group-item">Number of aromatic ethers: {{ compound.nb_aromatic_ether }}</li>
                   <li class="list-group-item" title="Smallest Set of System Rings">Number of aromatic SSSRs: {{ compound.nb_aromatic_sssr }}</li>
                   <li class="list-group-item">Number of atoms: {{ compound.nb_atom }}</li>
                   <li class="list-group-item">Number of non hydrogen atoms: {{ compound.nb_atom_non_h }}</li>
                   <li class="list-group-item">Number of benzene-like rings: {{ compound.nb_benzene_like_rings }}</li>
                   <li class="list-group-item">Number of bonds: {{ compound.nb_bonds }}</li>
                   <li class="list-group-item">Number of bonds not involving a hydrogen: {{ compound.nb_bonds_non_h }}</li>
                   <li class="list-group-item">Number of Bromine atoms: {{ compound.nb_br }}</li>
                   <li class="list-group-item">Number of Carbon atoms: {{ compound.nb_c }}</li>
                   <li class="list-group-item">Number of chiral centers: {{ compound.nb_chiral_centers }}</li>
                   <li class="list-group-item">Number of circuits: {{ compound.nb_circuits }}</li>
                   <li class="list-group-item">Number of Chlorine atoms: {{ compound.nb_cl }}</li>
                   <li class="list-group-item">Number of sp2-hybridized carbon atoms: {{ compound.nb_csp2 }}</li>
                   <li class="list-group-item">Number of sp3-hybridized carbon atoms: {{ compound.nb_csp3 }}</li>
                   <li class="list-group-item">Number of hydrogen bond donors: {{ compound.nb_donor_h }}</li>
                   <li class="list-group-item">Number of double bonds: {{ compound.nb_double_bonds }}</li>
                   <li class="list-group-item">Number of Fluorine atoms: {{ compound.nb_f }}</li>
                   <li class="list-group-item">Number of Iodine atoms: {{ compound.nb_i }}</li>
                   <li class="list-group-item">Number of multiple bonds: {{ compound.nb_multiple_bonds }}</li>
                   <li class="list-group-item">Number of Nitrogen atoms: {{ compound.nb_n }}</li>
                   <li class="list-group-item">Number of Oxygen atoms: {{ compound.nb_o }}</li>
                   <li class="list-group-item">Number of rings: {{ compound.nb_rings }}</li>
                   <li class="list-group-item">Number of rotatable bonds: {{ compound.nb_rotatable_bonds }}</li>
                   <li class="list-group-item">Randic index: {{ compound.randic_index }}</li>
                   <li class="list-group-item" title="radial distribution function weighted by the atomic masses at 7Å">RDF070m: {{ compound.rdf070m }}</li>
                   <li class="list-group-item">Fraction of rotatable bonds: {{ compound.rotatable_bond_fraction }}</li>
                   <li class="list-group-item">Sum of atomic polarizabilities: {{ compound.sum_atom_polar }}</li>
                   <li class="list-group-item">Sum of atom volumes computed with VdW radii: {{ compound.sum_atom_vol_vdw }}</li>
                   <li class="list-group-item" title="Topological Polar Surface Area">TPSA: {{ compound.tpsa }}</li>
                   <li class="list-group-item">Unsaturation index: {{ compound.ui }}</li>
                   <li class="list-group-item">Wiener index: {{ compound.wiener_index }}</li>
               </ul>
               {% include "compound_db_links.html" %}
               </div>
            </div>
          </div>
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          <div class="tab-pane fade" id="v-pills-physicochemistry" role="tabpanel" aria-labelledby="v-pills-physicochemistry-tab">
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            <div class="row">
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            <div class="card col-sm-12 col-md-6">
              <h5 class="card-header">Physicochemical filters</h5>
              <div class="card-body">
            <table class="table table-sm col-sm-12 col-md-6">
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              <thead>
                <tr>
                  <th class="col-sm-3" scope="col">Descriptor</th>
                  <th class="col-sm-3" scope="col">Lipinski's RO5</th>
                  <th class="col-sm-3" scope="col">Veber</th>
                  <th class="col-sm-3" scope="col">Pfizer's 3/75</th>
                </tr>
              </thead>
              <tbody>
                <tr>
                  <th scope="row">Global</th>
                  <td class="{% if compound.lipinsky_global %}bg-success{% else %}bg-danger{% endif %}"></td>
                  <td class="{% if compound.veber_global %}bg-success{% else %}bg-danger{% endif %}"></td>
                  <td class="{% if compound.pfizer_global %}bg-success{% else %}bg-danger{% endif %}"></td>
                </tr>
                <tr>
                  <th scope="row">MW</th>
                  <td class="{% if compound.lipinsky_mw %}bg-success{% else %}bg-danger{% endif %}" title="Molecular weight <= 500g/mol">{{ compound.molecular_weight }}g/mol</td>
                  <td class="bg-light"></td>
                  <td class="bg-light"></td>
                </tr>
                <tr>
                  <th scope="row">HBA</th>
                  <td class="{% if compound.lipinsky_hba %}bg-success{% else %}bg-danger{% endif %}" title="HBA <= 10">{{ compound.nb_acceptor_h  }}</td>
                  <td class="bg-light"></td>
                  <td class="bg-light"></td>
                </tr>
                <tr>
                  <th scope="row">HBD</th>
                  <td class="{% if compound.lipinsky_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD <= 5">{{ compound.nb_donor_h  }}</td>
                  <td class="bg-light"></td>
                  <td class="bg-light"></td>
                </tr>
                <tr>
                  <th scope="row">HBA + HBD</th>
                  <td class="bg-light"></td>
                  <td class="{% if compound.veber_hba_hbd %}bg-success{% else %}bg-danger{% endif %}" title="HBD + HBA <= 12">{{ compound.hba_hbd }}</td>
                  <td class="bg-light"></td>
                </tr>
                <tr>
                  <th scope="row">AlogP</th>
                  <td class="{% if compound.lipinsky_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 5">{{ compound.a_log_p  }}</td>
                  <td class="bg-light"></td>
                  <td class="{% if compound.pfizer_a_log_p %}bg-success{% else %}bg-danger{% endif %}" title="AlogP <= 3">{{ compound.a_log_p  }}</td>
                </tr>
                <tr>
                  <th scope="row">TPSA</th>
                  <td class="bg-light"></td>
                  <td class="{% if compound.veber_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 140">{{ compound.tpsa  }}</td>
                  <td class="{% if compound.pfizer_tpsa %}bg-success{% else %}bg-danger{% endif %}" title="TPSA <= 75">{{ compound.tpsa  }}</td>
                </tr>
                <tr>
                  <th scope="row">RB</th>
                  <td class="bg-light"></td>
                  <td class="{% if compound.veber_rb %}bg-success{% else %}bg-danger{% endif %}" title="RB <= 10">{{ compound.nb_rotatable_bonds }}</td>
                  <td class="bg-light"></td>
                </tr>
              </tbody>
            </table>
            </div>
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          </div>
            <div class="card col-sm-12 col-md-6">
              <h5 class="card-header">Radar chart</h5>
              <div class="card-body">

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              <canvas id="radar"></canvas>
              <script>
              drawCompoundDescriptorRadarChart('radar', {{ compound.molecular_weight }}, {{ compound.a_log_p }}, {{ compound.nb_donor_h }}, {{ compound.nb_acceptor_h }}, {{ compound.tpsa }}, {{ compound.nb_rotatable_bonds }}, {{ compound.nb_benzene_like_rings }}, {{ compound.fsp3 }}, {{ compound.nb_chiral_centers }});             
                        
              </script>
            </div>
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            </div>
            </div>
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          </div>
          <div class="tab-pane fade" id="v-pills-pharmacology" role="tabpanel" aria-labelledby="v-pills-pharmacology-tab">
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          </div>
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          <div class="tab-pane fade" id="v-pills-drugsimilarity" role="tabpanel" aria-labelledby="v-pills-drugsimilarity-tab">
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          </div>
        </div>
    </div>
	</div>
</div>
{% endblock %}