deploy: 1907802

Author: liugangcode

_modules/index.html

@@ -205,12 +205,12 @@
 <p class="caption" role="heading"><span class="caption-text">API Documentation:</span></p>
 <ul>
 <li class="toctree-l1 has-children"><a class="reference internal" href="../api/index.html">API Reference</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" role="switch" type="checkbox"/><label for="toctree-checkbox-1"><div class="visually-hidden">Toggle navigation of API Reference</div><i class="icon"><svg><use href="#svg-arrow-right"></use></svg></i></label><ul>
-<li class="toctree-l2"><a class="reference internal" href="../api/predictor.html">API Reference for Predictors</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../api/generator.html">API Reference for Generators</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../api/encoder.html">API Reference for Encoders</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../api/utils.html">API Reference for Utilities</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../api/predictor.html">Molecular Property Prediction Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../api/generator.html">Molecular Generation Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../api/encoder.html">Molecular Representation Learning / Encoding Models</a></li>
 <li class="toctree-l2"><a class="reference internal" href="../api/nn.html">API Reference for Neural Network Components</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../api/base.html">API Reference for Base Modules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../api/utils.html">Utility Functions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../api/base.html">Base Modules</a></li>
 </ul>
 </li>
 </ul>

_modules/torch_molecule/base/encoder.html

@@ -205,12 +205,12 @@
 <p class="caption" role="heading"><span class="caption-text">API Documentation:</span></p>
 <ul>
 <li class="toctree-l1 has-children"><a class="reference internal" href="../../../api/index.html">API Reference</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" role="switch" type="checkbox"/><label for="toctree-checkbox-1"><div class="visually-hidden">Toggle navigation of API Reference</div><i class="icon"><svg><use href="#svg-arrow-right"></use></svg></i></label><ul>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">API Reference for Predictors</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">API Reference for Generators</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">API Reference for Encoders</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">API Reference for Utilities</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">Molecular Property Prediction Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">Molecular Generation Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">Molecular Representation Learning / Encoding Models</a></li>
 <li class="toctree-l2"><a class="reference internal" href="../../../api/nn.html">API Reference for Neural Network Components</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">API Reference for Base Modules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">Utility Functions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">Base Modules</a></li>
 </ul>
 </li>
 </ul>
@@ -261,22 +261,22 @@ <h1>Source code for torch_molecule.base.encoder</h1><div class="highlight"><pre>
 <span class="kn">from</span><span class="w"> </span><span class="nn">.base</span><span class="w"> </span><span class="kn">import</span> <span class="n">BaseModel</span>
 
 <div class="viewcode-block" id="BaseMolecularEncoder">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularEncoder">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularEncoder">[docs]</a>
 <span class="nd">@dataclass</span>
 <span class="k">class</span><span class="w"> </span><span class="nc">BaseMolecularEncoder</span><span class="p">(</span><span class="n">BaseModel</span><span class="p">,</span> <span class="n">ABC</span><span class="p">):</span>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;Base class for molecular representation learning.&quot;&quot;&quot;</span>
 
     <span class="n">model_name</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="n">field</span><span class="p">(</span><span class="n">default</span><span class="o">=</span><span class="s2">&quot;BaseMolecularEncoder&quot;</span><span class="p">)</span>
 
 <div class="viewcode-block" id="BaseMolecularEncoder.encode">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularEncoder.encode">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularEncoder.encode">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">encode</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X</span><span class="p">:</span> <span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">],</span> <span class="n">return_type</span><span class="p">:</span> <span class="n">Literal</span><span class="p">[</span><span class="s2">&quot;np&quot;</span><span class="p">,</span> <span class="s2">&quot;pt&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;pt&quot;</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="n">Union</span><span class="p">[</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">,</span> <span class="n">torch</span><span class="o">.</span><span class="n">Tensor</span><span class="p">]:</span>
         <span class="k">pass</span></div>
 
 
 <div class="viewcode-block" id="BaseMolecularEncoder.fit">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularEncoder.fit">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularEncoder.fit">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">fit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X</span><span class="p">:</span> <span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">],</span> <span class="n">y</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="s2">&quot;BaseMolecularEncoder&quot;</span><span class="p">:</span>
         <span class="k">pass</span></div>

_modules/torch_molecule/base/generator.html

@@ -205,12 +205,12 @@
 <p class="caption" role="heading"><span class="caption-text">API Documentation:</span></p>
 <ul>
 <li class="toctree-l1 has-children"><a class="reference internal" href="../../../api/index.html">API Reference</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" role="switch" type="checkbox"/><label for="toctree-checkbox-1"><div class="visually-hidden">Toggle navigation of API Reference</div><i class="icon"><svg><use href="#svg-arrow-right"></use></svg></i></label><ul>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">API Reference for Predictors</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">API Reference for Generators</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">API Reference for Encoders</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">API Reference for Utilities</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">Molecular Property Prediction Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">Molecular Generation Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">Molecular Representation Learning / Encoding Models</a></li>
 <li class="toctree-l2"><a class="reference internal" href="../../../api/nn.html">API Reference for Neural Network Components</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">API Reference for Base Modules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">Utility Functions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">Base Modules</a></li>
 </ul>
 </li>
 </ul>
@@ -261,22 +261,22 @@ <h1>Source code for torch_molecule.base.generator</h1><div class="highlight"><pr
 <span class="kn">from</span><span class="w"> </span><span class="nn">.base</span><span class="w"> </span><span class="kn">import</span> <span class="n">BaseModel</span>
 
 <div class="viewcode-block" id="BaseMolecularGenerator">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularGenerator">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularGenerator">[docs]</a>
 <span class="nd">@dataclass</span>
 <span class="k">class</span><span class="w"> </span><span class="nc">BaseMolecularGenerator</span><span class="p">(</span><span class="n">BaseModel</span><span class="p">,</span> <span class="n">ABC</span><span class="p">):</span>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;Base class for molecular generation.&quot;&quot;&quot;</span>
 
     <span class="n">model_name</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="n">field</span><span class="p">(</span><span class="n">default</span><span class="o">=</span><span class="s2">&quot;BaseMolecularGenerator&quot;</span><span class="p">)</span>
 
 <div class="viewcode-block" id="BaseMolecularGenerator.fit">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularGenerator.fit">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularGenerator.fit">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">fit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X</span><span class="p">:</span> <span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">],</span> <span class="n">y</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="s2">&quot;BaseMolecularGenerator&quot;</span><span class="p">:</span>
         <span class="k">pass</span></div>
 
 
 <div class="viewcode-block" id="BaseMolecularGenerator.generate">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularGenerator.generate">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularGenerator.generate">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">generate</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">n_samples</span><span class="p">:</span> <span class="nb">int</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="n">List</span><span class="p">[</span><span class="nb">str</span><span class="p">]:</span>
 <span class="w">        </span><span class="sd">&quot;&quot;&quot;Generate molecular structures.</span>

_modules/torch_molecule/base/predictor.html

@@ -205,12 +205,12 @@
 <p class="caption" role="heading"><span class="caption-text">API Documentation:</span></p>
 <ul>
 <li class="toctree-l1 has-children"><a class="reference internal" href="../../../api/index.html">API Reference</a><input class="toctree-checkbox" id="toctree-checkbox-1" name="toctree-checkbox-1" role="switch" type="checkbox"/><label for="toctree-checkbox-1"><div class="visually-hidden">Toggle navigation of API Reference</div><i class="icon"><svg><use href="#svg-arrow-right"></use></svg></i></label><ul>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">API Reference for Predictors</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">API Reference for Generators</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">API Reference for Encoders</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">API Reference for Utilities</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/predictor.html">Molecular Property Prediction Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/generator.html">Molecular Generation Models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/encoder.html">Molecular Representation Learning / Encoding Models</a></li>
 <li class="toctree-l2"><a class="reference internal" href="../../../api/nn.html">API Reference for Neural Network Components</a></li>
-<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">API Reference for Base Modules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/utils.html">Utility Functions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="../../../api/base.html">Base Modules</a></li>
 </ul>
 </li>
 </ul>
@@ -269,7 +269,7 @@ <h1>Source code for torch_molecule.base.predictor</h1><div class="highlight"><pr
 <span class="kn">from</span><span class="w"> </span><span class="nn">..base.base</span><span class="w"> </span><span class="kn">import</span> <span class="n">BaseModel</span>
 
 <div class="viewcode-block" id="BaseMolecularPredictor">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularPredictor">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularPredictor">[docs]</a>
 <span class="nd">@dataclass</span>
 <span class="k">class</span><span class="w"> </span><span class="nc">BaseMolecularPredictor</span><span class="p">(</span><span class="n">BaseModel</span><span class="p">,</span> <span class="n">ABC</span><span class="p">):</span>
 <span class="w">    </span><span class="sd">&quot;&quot;&quot;Base class for molecular discovery estimators.&quot;&quot;&quot;</span>
@@ -294,21 +294,21 @@ <h1>Source code for torch_molecule.base.predictor</h1><div class="highlight"><pr
         <span class="k">return</span> <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="n">_get_param_names</span><span class="p">()</span> <span class="o">+</span> <span class="p">[</span><span class="s2">&quot;num_task&quot;</span><span class="p">,</span> <span class="s2">&quot;task_type&quot;</span><span class="p">]</span>
 
 <div class="viewcode-block" id="BaseMolecularPredictor.autofit">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularPredictor.autofit">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularPredictor.autofit">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">autofit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X_train</span><span class="p">,</span> <span class="n">y_train</span><span class="p">,</span> <span class="n">X_val</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">y_val</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">search_parameters</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="nb">dict</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span> <span class="n">n_trials</span><span class="p">:</span> <span class="nb">int</span> <span class="o">=</span> <span class="mi">10</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="s2">&quot;BaseMolecularPredictor&quot;</span><span class="p">:</span> 
         <span class="k">pass</span></div>
 
 
 <div class="viewcode-block" id="BaseMolecularPredictor.fit">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularPredictor.fit">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularPredictor.fit">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">fit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X_train</span><span class="p">,</span> <span class="n">y_train</span><span class="p">,</span> <span class="n">X_val</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">y_val</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">search_parameters</span><span class="p">:</span> <span class="n">Optional</span><span class="p">[</span><span class="nb">dict</span><span class="p">]</span> <span class="o">=</span> <span class="kc">None</span><span class="p">,</span> <span class="n">n_trials</span><span class="p">:</span> <span class="nb">int</span> <span class="o">=</span> <span class="mi">10</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="s2">&quot;BaseMolecularPredictor&quot;</span><span class="p">:</span> 
         <span class="k">pass</span></div>
 
 
 <div class="viewcode-block" id="BaseMolecularPredictor.predict">
-<a class="viewcode-back" href="../../../api/utils.html#torch_molecule.base.BaseMolecularPredictor.predict">[docs]</a>
+<a class="viewcode-back" href="../../../api/base.html#torch_molecule.base.BaseMolecularPredictor.predict">[docs]</a>
     <span class="nd">@abstractmethod</span>
     <span class="k">def</span><span class="w"> </span><span class="nf">predict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">X</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">)</span> <span class="o">-&gt;</span> <span class="n">np</span><span class="o">.</span><span class="n">ndarray</span><span class="p">:</span>
         <span class="k">pass</span></div>