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<h1>All modules for which code is available</h1>
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<h1>Source code for promod3</h1><div class="highlight"><pre>
<span></span><span class="c1"># Copyright (c) 2013-2018, SIB - Swiss Institute of Bioinformatics and </span>
<span class="c1"># Biozentrum - University of Basel</span>
<span class="c1"># </span>
<span class="c1"># Licensed under the Apache License, Version 2.0 (the &quot;License&quot;);</span>
<span class="c1"># you may not use this file except in compliance with the License.</span>
<span class="c1"># You may obtain a copy of the License at</span>
<span class="c1"># </span>
<span class="c1"># http://www.apache.org/licenses/LICENSE-2.0</span>
<span class="c1"># </span>
<span class="c1"># Unless required by applicable law or agreed to in writing, software</span>
<span class="c1"># distributed under the License is distributed on an &quot;AS IS&quot; BASIS,</span>
<span class="c1"># WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.</span>
<span class="c1"># See the License for the specific language governing permissions and</span>
<span class="c1"># limitations under the License.</span>
<span class="c1"># enable access to loop and modelling via &quot;import promod3&quot;</span>
<span class="kn">import</span> <span class="nn">promod3.core</span>
<span class="kn">import</span> <span class="nn">promod3.sidechain</span>
<span class="kn">import</span> <span class="nn">promod3.loop</span>
<span class="kn">import</span> <span class="nn">promod3.scoring</span>
<span class="kn">import</span> <span class="nn">promod3.modelling</span>
<span class="c1"># load compounds library</span>
<span class="c1"># That way we do not need to call our scripts with the OST starter and are more</span>
<span class="c1"># flexible.</span>
<span class="kn">import</span> <span class="nn">os</span>
<span class="kn">import</span> <span class="nn">ost</span>
<span class="kn">from</span> <span class="nn">ost</span> <span class="kn">import</span> <span class="n">conop</span>
<span class="kn">from</span> <span class="nn">ost</span> <span class="kn">import</span> <span class="n">io</span>
<div class="viewcode-block" id="SetCompoundsChemlib"><a class="viewcode-back" href="../core/setcompoundschemlib.html#promod3.SetCompoundsChemlib">[docs]</a><span class="k">def</span> <span class="nf">SetCompoundsChemlib</span><span class="p">(</span><span class="n">path_to_chemlib</span><span class="o">=</span><span class="s2">&quot;/home/taurielg/GT/Code/ost/build/stage/share/openstructure/compounds.chemlib&quot;</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;SetCompoundsChemlib(path_to_chemlib)</span>
<span class="sd"> Load a compounds library. Does not return anything, the library is just</span>
<span class="sd"> enabled globally.</span>
<span class="sd"> :param path_to_chemlib: Points to the file to be loaded.</span>
<span class="sd"> :type path_to_chemlib: :class:`str`</span>
<span class="sd"> &quot;&quot;&quot;</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">path_to_chemlib</span> <span class="ow">or</span> <span class="ow">not</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="n">path_to_chemlib</span><span class="p">):</span>
<span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="s2">&quot;Invalid path to chemlib &#39;&quot;</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">path_to_chemlib</span><span class="p">)</span>
<span class="o">+</span> <span class="s2">&quot;&#39; specified!</span><span class="se">\n</span><span class="s2">A compounds library must either be &quot;</span>
<span class="o">+</span> <span class="s2">&quot;set at compile-time (&#39;compounds.chemlib&#39; file in &quot;</span>
<span class="o">+</span> <span class="s2">&quot;$OST_ROOT/share or below) or set in OST with &quot;</span>
<span class="o">+</span> <span class="s2">&quot;ost.conop.SetDefaultLib before importing any &quot;</span>
<span class="o">+</span> <span class="s2">&quot;promod3 module!&quot;</span><span class="p">)</span>
<span class="n">compound_lib_path</span> <span class="o">=</span> <span class="n">path_to_chemlib</span>
<span class="n">compound_lib</span> <span class="o">=</span> <span class="n">conop</span><span class="o">.</span><span class="n">CompoundLib</span><span class="o">.</span><span class="n">Load</span><span class="p">(</span><span class="n">compound_lib_path</span><span class="p">)</span>
<span class="n">conop</span><span class="o">.</span><span class="n">SetDefaultLib</span><span class="p">(</span><span class="n">compound_lib</span><span class="p">)</span>
<span class="n">io</span><span class="o">.</span><span class="n">profiles</span><span class="p">[</span><span class="s1">&#39;DEFAULT&#39;</span><span class="p">]</span><span class="o">.</span><span class="n">processor</span> <span class="o">=</span> <span class="n">conop</span><span class="o">.</span><span class="n">RuleBasedProcessor</span><span class="p">(</span><span class="n">compound_lib</span><span class="p">)</span></div>
<span class="k">def</span> <span class="nf">GetProMod3SharedDataPath</span><span class="p">():</span>
<span class="sd">&quot;&quot;&quot;Get path to the shared data folder. Used for binaries.</span>
<span class="sd"> Returns None if not set.</span>
<span class="sd"> &quot;&quot;&quot;</span>
<span class="k">return</span> <span class="n">os</span><span class="o">.</span><span class="n">getenv</span><span class="p">(</span><span class="s2">&quot;PROMOD3_SHARED_DATA_PATH&quot;</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">SetProMod3SharedDataPath</span><span class="p">(</span><span class="n">path</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;Set path to the shared data folder. Used for binaries.&quot;&quot;&quot;</span>
<span class="n">os</span><span class="o">.</span><span class="n">environ</span><span class="p">[</span><span class="s2">&quot;PROMOD3_SHARED_DATA_PATH&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">path</span>
<span class="c1"># check if we already have an OST PrefixPath</span>
<span class="k">try</span><span class="p">:</span>
<span class="n">ost</span><span class="o">.</span><span class="n">GetSharedDataPath</span><span class="p">()</span>
<span class="k">except</span> <span class="ne">RuntimeError</span><span class="p">,</span> <span class="n">rt_err</span><span class="p">:</span>
<span class="n">ost</span><span class="o">.</span><span class="n">SetPrefixPath</span><span class="p">(</span><span class="s2">&quot;/home/taurielg/GT/Code/ost/build/stage&quot;</span><span class="p">)</span>
<span class="k">except</span><span class="p">:</span>
<span class="k">raise</span>
<span class="c1"># check if we do have a compounds library</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">conop</span><span class="o">.</span><span class="n">GetDefaultLib</span><span class="p">():</span>
<span class="n">SetCompoundsChemlib</span><span class="p">()</span>
<span class="c1"># ensure that PROMOD3_SHARED_DATA_PATH env. var. set and override if needed</span>
<span class="k">if</span> <span class="n">GetProMod3SharedDataPath</span><span class="p">()</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="c1"># module_path = PROMOD3_ROOT/lib64/python2.7/site-packages/promod3</span>
<span class="n">module_path</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">abspath</span><span class="p">(</span><span class="n">__file__</span><span class="p">))</span>
<span class="c1"># get PROMOD3_ROOT</span>
<span class="n">promod3_lib</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">module_path</span><span class="p">)))</span>
<span class="n">promod3_root</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">promod3_lib</span><span class="p">)</span>
<span class="n">SetProMod3SharedDataPath</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="n">promod3_root</span><span class="p">,</span> <span class="s2">&quot;share&quot;</span><span class="p">,</span> <span class="s2">&quot;promod3&quot;</span><span class="p">))</span>
<span class="c1"># set version</span>
<span class="n">__version__</span> <span class="o">=</span> <span class="s2">&quot;1.3.0&quot;</span>
<span class="n">__version_extended__</span> <span class="o">=</span> <span class="s2">&quot;1.3.0 (release-1.3.0|01e00a8)&quot;</span>
<span class="n">__all__</span> <span class="o">=</span> <span class="p">(</span><span class="s1">&#39;SetCompoundsChemlib&#39;</span><span class="p">,</span> <span class="s1">&#39;GetProMod3SharedDataPath&#39;</span><span class="p">,</span>
<span class="s1">&#39;SetProMod3SharedDataPath&#39;</span><span class="p">)</span>
<span class="c1"># LocalWords: OST os ost conop io SetCompoundsChemlib CHEMLIB param chemlib</span>
<span class="c1"># LocalWords: str SetDefaultLib RuleBasedProcessor PrefixPath RuntimeError</span>
<span class="c1"># LocalWords: GetSharedDataPath SetPrefixPath GetDefaultLib</span>
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<h1>Source code for promod3.modelling._denovo</h1><div class="highlight"><pre>
<span></span><span class="c1"># Copyright (c) 2013-2018, SIB - Swiss Institute of Bioinformatics and </span>
<span class="c1"># Biozentrum - University of Basel</span>
<span class="c1"># </span>
<span class="c1"># Licensed under the Apache License, Version 2.0 (the &quot;License&quot;);</span>
<span class="c1"># you may not use this file except in compliance with the License.</span>
<span class="c1"># You may obtain a copy of the License at</span>
<span class="c1"># </span>
<span class="c1"># http://www.apache.org/licenses/LICENSE-2.0</span>
<span class="c1"># </span>
<span class="c1"># Unless required by applicable law or agreed to in writing, software</span>
<span class="c1"># distributed under the License is distributed on an &quot;AS IS&quot; BASIS,</span>
<span class="c1"># WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.</span>
<span class="c1"># See the License for the specific language governing permissions and</span>
<span class="c1"># limitations under the License.</span>
<span class="kn">from</span> <span class="nn">promod3</span> <span class="kn">import</span> <span class="n">scoring</span><span class="p">,</span> <span class="n">loop</span>
<span class="kn">from</span> <span class="nn">_modelling</span> <span class="kn">import</span> <span class="o">*</span>
<div class="viewcode-block" id="GenerateDeNovoTrajectories"><a class="viewcode-back" href="../../../modelling/algorithms.html#promod3.modelling.GenerateDeNovoTrajectories">[docs]</a><span class="k">def</span> <span class="nf">GenerateDeNovoTrajectories</span><span class="p">(</span><span class="n">sequence</span><span class="p">,</span>
<span class="n">num_trajectories</span> <span class="o">=</span> <span class="mi">200</span><span class="p">,</span>
<span class="n">avg_sampling_per_position</span> <span class="o">=</span> <span class="mi">600</span><span class="p">,</span>
<span class="n">profile</span> <span class="o">=</span> <span class="bp">None</span><span class="p">,</span>
<span class="n">psipred_prediction</span> <span class="o">=</span> <span class="bp">None</span><span class="p">,</span>
<span class="n">fragment_handler</span> <span class="o">=</span> <span class="bp">None</span><span class="p">,</span>
<span class="n">scorer</span> <span class="o">=</span> <span class="bp">None</span><span class="p">,</span>
<span class="n">scorer_env</span> <span class="o">=</span> <span class="bp">None</span><span class="p">,</span>
<span class="n">scoring_weights</span> <span class="o">=</span> <span class="bp">None</span><span class="p">):</span>
<span class="sd">&#39;&#39;&#39;Example de novo modelling pipeline based on Fragment sampling and</span>
<span class="sd"> backbone scoring. Take this as a starting point for more advanced</span>
<span class="sd"> de novo procedures.</span>
<span class="sd"> :param sequence: The sequence you want to sample</span>
<span class="sd"> :type sequence: :class:`str`</span>
<span class="sd"> :param num_trajectories: The number of sampling trajectories you</span>
<span class="sd"> want to generate </span>
<span class="sd"> :type num_trajectories: :class:`int`</span>
<span class="sd"> </span>
<span class="sd"> :param avg_sampling_per_position: Number of Monte Carlo sampling steps</span>
<span class="sd"> the total number is: </span>
<span class="sd"> len(**sequence**) * **avg_sampling_per_position** </span>
<span class="sd"> :param profile: The sequence profile for **sequence**. This increases the </span>
<span class="sd"> fragment search performance.</span>
<span class="sd"> :type profile: :class:`ost.seq.ProfileHandle`</span>
<span class="sd"> :param psipred_prediction: The psipred prediction for **sequence**. This</span>
<span class="sd"> increases the fragment search performance</span>
<span class="sd"> :type psipred_prediction: :class:`promod3.loop.PsipredPrediction`</span>
<span class="sd"> :param fragment_handler: You can provide already initialized fragments.</span>
<span class="sd"> If you pass this parameter, **profile** and</span>
<span class="sd"> **psipred_prediction** get neglected and do</span>
<span class="sd"> not influence the fragment search, the</span>
<span class="sd"> ones you initialized **fragment_handler** with</span>
<span class="sd"> get used instead.</span>
<span class="sd"> :type fragment_handler: :class:`promod3.modelling.FraggerHandle`</span>
<span class="sd"> :param scorer: Scorer doing the backbone scoring. If not provided, a </span>
<span class="sd"> default one gets loaded with default objects with</span>
<span class="sd"> following keys: clash, reduced, cb_packing, hbond, cbeta, </span>
<span class="sd"> torsion and pairwise </span>
<span class="sd"> :type scorer: :class:`promod3.scoring.BackboneOverallScorer`</span>
<span class="sd"> :param scorer_env: The scoring env that relates to **scorer**</span>
<span class="sd"> This environment will be changed! </span>
<span class="sd"> :type scorer_env: :class:`promod3.scoring.BackboneScoreEnv`</span>
<span class="sd"> :param scoring_weights: Linear weights for different scores. If not provided,</span>
<span class="sd"> the output of ScoringWeights.GetWeights() is used.</span>
<span class="sd"> Please note, that the weights must be consistent</span>
<span class="sd"> with the keys of the scores in **scorer**</span>
<span class="sd"> :type scoring_weights: :class:`dict`</span>
<span class="sd"> :returns: A :class:`promod3.loop.LoopCandidates` object containing</span>
<span class="sd"> **num_trajectories** elements for further processing</span>
<span class="sd"> &#39;&#39;&#39;</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">sequence</span><span class="p">)</span> <span class="o">&lt;</span> <span class="mi">9</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="s2">&quot;Seq too short for Denovo sampling (min length 9)&quot;</span><span class="p">)</span>
<span class="c1"># check whether profile / psipred_prediction are consistent if present</span>
<span class="k">if</span> <span class="n">profile</span> <span class="o">!=</span> <span class="bp">None</span><span class="p">:</span>
<span class="k">if</span> <span class="n">profile</span><span class="o">.</span><span class="n">sequence</span> <span class="o">!=</span> <span class="n">sequence</span><span class="p">:</span>
<span class="n">err</span> <span class="o">=</span> <span class="s2">&quot;Sequence of profile must match input sequence!&quot;</span>
<span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="n">err</span><span class="p">)</span>
<span class="k">if</span> <span class="n">psipred_prediction</span> <span class="o">!=</span> <span class="bp">None</span><span class="p">:</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">sequence</span><span class="p">)</span> <span class="o">!=</span> <span class="nb">len</span><span class="p">(</span><span class="n">psipred_prediction</span><span class="p">):</span>
<span class="n">err</span> <span class="o">=</span> <span class="s2">&quot;psipred_prediction must be consistent with the input sequence!&quot;</span>
<span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="n">err</span><span class="p">)</span>
<span class="k">if</span> <span class="n">scorer</span> <span class="o">!=</span> <span class="bp">None</span> <span class="ow">and</span> <span class="n">scorer_env</span> <span class="o">==</span> <span class="bp">None</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">RuntimeError</span><span class="p">(</span><span class="s2">&quot;Must provide an environment when you provide a scorer!&quot;</span><span class="p">)</span>
<span class="k">if</span> <span class="n">fragment_handler</span> <span class="o">==</span> <span class="bp">None</span><span class="p">:</span>
<span class="c1"># we first have to build our own handler</span>
<span class="n">fragment_handler</span> <span class="o">=</span> <span class="n">modelling</span><span class="o">.</span><span class="n">FraggerHandle</span><span class="p">(</span><span class="n">sequence</span><span class="p">,</span>
<span class="n">profile</span> <span class="o">=</span> <span class="n">profile</span><span class="p">,</span>
<span class="n">psipred_pred</span> <span class="o">=</span> <span class="n">psipred_prediction</span><span class="p">)</span>
<span class="n">fragger_list</span> <span class="o">=</span> <span class="n">fragment_handler</span><span class="o">.</span><span class="n">GetList</span><span class="p">()</span>
<span class="k">if</span> <span class="n">scorer</span> <span class="o">==</span> <span class="bp">None</span><span class="p">:</span>
<span class="c1"># Lets setup a scorer with empty environment</span>
<span class="n">scorer</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">BackboneOverallScorer</span><span class="p">()</span>
<span class="n">scorer_env</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">BackboneScoreEnv</span><span class="p">(</span><span class="n">sequence</span><span class="p">)</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;clash&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">ClashScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;reduced&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">LoadReducedScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;cb_packing&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">LoadCBPackingScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;hbond&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">LoadHBondScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;cbeta&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">LoadCBetaScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;torsion&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">LoadTorsionScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="p">[</span><span class="s2">&quot;pairwise&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">scoring</span><span class="o">.</span><span class="n">PairwiseScorer</span><span class="p">()</span>
<span class="n">scorer</span><span class="o">.</span><span class="n">AttachEnvironment</span><span class="p">(</span><span class="n">scorer_env</span><span class="p">)</span>
<span class="k">if</span> <span class="n">scoring_weights</span> <span class="o">==</span> <span class="bp">None</span><span class="p">:</span>
<span class="n">scoring_weights</span> <span class="o">=</span> <span class="n">ScoringWeights</span><span class="o">.</span><span class="n">GetWeights</span><span class="p">()</span>
<span class="c1"># the number of 109 is roughly the number of times we have to apply</span>
<span class="c1"># a factor of 0.9 to 100 until it reaches a value of 0.001</span>
<span class="n">start_temperature</span> <span class="o">=</span> <span class="mi">100</span>
<span class="n">cooling_factor</span> <span class="o">=</span> <span class="mf">0.9</span>
<span class="n">sampling_steps</span> <span class="o">=</span> <span class="n">avg_sampling_per_position</span> <span class="o">*</span> <span class="nb">len</span><span class="p">(</span><span class="n">fragger_list</span><span class="p">)</span>
<span class="n">cooling_interval</span> <span class="o">=</span> <span class="n">sampling_steps</span> <span class="o">/</span> <span class="mi">109</span>
<span class="n">mc_sampler</span> <span class="o">=</span> <span class="n">FragmentSampler</span><span class="p">(</span><span class="n">sequence</span><span class="p">,</span> <span class="n">fragger_list</span><span class="p">,</span>
<span class="n">init_fragments</span> <span class="o">=</span> <span class="mi">5</span><span class="p">)</span>
<span class="n">mc_closer</span> <span class="o">=</span> <span class="n">DeNovoCloser</span><span class="p">()</span>
<span class="n">mc_scorer</span> <span class="o">=</span> <span class="n">LinearScorer</span><span class="p">(</span><span class="n">scorer</span><span class="p">,</span> <span class="n">scorer_env</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="nb">len</span><span class="p">(</span><span class="n">sequence</span><span class="p">),</span> <span class="mi">0</span><span class="p">,</span>
<span class="n">scoring_weights</span><span class="p">)</span>
<span class="n">mc_cooler</span> <span class="o">=</span> <span class="n">ExponentialCooler</span><span class="p">(</span><span class="n">start_temperature</span><span class="p">,</span>
<span class="n">cooling_interval</span><span class="p">,</span>
<span class="n">cooling_factor</span><span class="p">)</span>
<span class="n">candidates</span> <span class="o">=</span> <span class="n">LoopCandidates</span><span class="o">.</span><span class="n">FillFromMonteCarloSampler</span><span class="p">(</span><span class="n">sequence</span><span class="p">,</span>
<span class="n">num_trajectories</span><span class="p">,</span>
<span class="n">sampling_steps</span><span class="p">,</span>
<span class="n">mc_sampler</span><span class="p">,</span>
<span class="n">mc_closer</span><span class="p">,</span>
<span class="n">mc_scorer</span><span class="p">,</span>
<span class="n">mc_cooler</span><span class="p">)</span>
<span class="k">return</span> <span class="n">candidates</span></div>
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