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"(15)=\n",
"# Chapter 15: RDKit for Cheminformatics <font color = C51E3A> (BETA) </font>\n",
"\n",
"```{warning}\n",
"```{note}\n",
"This chapter is still being worked on and proof read for errors. Errors may still exist, and major changes may occur.\n",
"```\n",
"\n",
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"(16)=\n",
"# Chapter 16: Bioinformatics with Biopython and Nglview <font color = C51E3A> (BETA) </font>\n",
"\n",
"```{warning}\n",
"```{note}\n",
"This chapter is still being worked on and proof read for errors. Errors may still exist, and major changes may occur.\n",
"```\n",
"```{index} bioinformatics\n",
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"\n",
"There are many pieces of software for viewing molecular structures directly from your desktop, but there are currently few for viewing structures within a Jupyter notebook. This section provides a brief introduction to nglview for interactively viewing molecular structures. Additional information on nglview can be found on the [nglview documentation page](https://nglviewer.org/ngl/api/manual/index.html).\n",
"\n",
"```{warning}\n",
"```{note}\n",
"As of this writing, nglview can be a little more difficult to get working on JupyterLab but seems to work better in the classic Jupyter notebook viewer, so if you are having difficulties, consider trying the [classic Jupyter Notebook](https://docs.jupyter.org/en/latest/install/notebook-classic.html) interface. Most features in nglview work for me in JupterLab after installation and a restart with the exception of the `get_file()` function.\n",
"```\n",
"\n",
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Expand Up @@ -64,13 +64,13 @@ The code in this version of the book has been most recently tested with the foll
- Python – 3.10.11
- NumPy – 1.25.2
- SciPy – 1.11.2
- Pandas – 2.0.3
- Matplotlib – 3.7.2
- Seaborn – 0.12.2
- Pandas – 2.1.4
- Matplotlib – 3.8.2
- Seaborn – 0.13.0
- Scikit-image – 0.21.0
- Scikit-learn – 1.3.0
- Sympy - 1.12
- NMRglue – 0.9
- NMRglue – 0.10
- Spyder – 5.4.2
- Biopython - 1.81
- Nglview - 3.0.6
Expand All @@ -89,4 +89,5 @@ This book took a substantial time to write along with the time and effort in dev
- Paul A. Craig identifying a typo in the Python code
- Patrick Coppock providing feedback
- Zachary M. Schulte for providing feedback and reporting typos in chapter 14
- Yuthana Tantirungrotechai for reporting errors in chapter 6
- Yuthana Tantirungrotechai for reporting errors in chapter 6
- @Avalanchian for reporting error in chapter 10 data/elements_data.csv file
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</div>
</div>
<div class="cell_output docutils container">
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</div>
<p>To convert the data to the frequency domain, we will use the fast Fourier transform function (<code class="docutils literal notranslate"><span class="pre">fft</span></code>) from the <code class="docutils literal notranslate"><span class="pre">fft</span></code> SciPy module. NMRglue also contains Fourier transform functions, but we will use SciPy here. The plot below inverts the <em>x</em>-axis with</p>
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</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/925fdd6cd361d52300803f01d609a6846cc16267ac2ed4d144873324e89ea5af.svg" src="../../_images/925fdd6cd361d52300803f01d609a6846cc16267ac2ed4d144873324e89ea5af.svg" /></div>
<img alt="../../_images/936b77ae5138d3b37e55ce2b0d7dfd4647e11b109321cd81b73f09b66e66e48e.svg" src="../../_images/936b77ae5138d3b37e55ce2b0d7dfd4647e11b109321cd81b73f09b66e66e48e.svg" /></div>
</div>
<p>When you plot the Fourier transformed data, you may get a <code class="docutils literal notranslate"><span class="pre">ComplexWarning</span></code> error message because the Fourier transform will return complex values (i.e., values with real and imaginary components). To only work with the real components, use the <code class="docutils literal notranslate"><span class="pre">.real</span></code> method as is done above. The plot now looks more like an NMR spectrum, but most of the resonances are out of phase. The next step is to phase the spectrum.</p>
</section>
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</div>
</div>
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<img alt="../../_images/d89075c9aeab88b7e7c4997f7401db4240a7d1e4e7bc32764cda8735848e1761.svg" src="../../_images/d89075c9aeab88b7e7c4997f7401db4240a7d1e4e7bc32764cda8735848e1761.svg" /></div>
<img alt="../../_images/578e9ccadfce626c42bd7cab2cfee917d06c434be9e3ff291bd3c047215da00f.svg" src="../../_images/578e9ccadfce626c42bd7cab2cfee917d06c434be9e3ff291bd3c047215da00f.svg" /></div>
</div>
<p>You should try both algorithms to see which works best for you. The above spectrum is the result of the <code class="docutils literal notranslate"><span class="pre">acme</span></code> autophasing algorithm which is close but still slightly off. If neither of the provided autophasing algorithms work for you, you will need to instead manually phase the NMR spectrum as discussed below.</p>
</section>
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</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/541e79be9da3cf133b9c3b70f3a8680a800da3ff4d5ff7e3852eb1eaea083916.svg" src="../../_images/541e79be9da3cf133b9c3b70f3a8680a800da3ff4d5ff7e3852eb1eaea083916.svg" /></div>
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<p>Alternatively, NMRglue contains an object called a <em>unit conversion object</em> that can be created and used to convert between ppm, Hz, and point index values for any position in an NMR spectrum. To create a unit unit conversion object, use the <code class="docutils literal notranslate"><span class="pre">make_uc()</span></code> function which takes two arguments – the dictionary, <code class="docutils literal notranslate"><span class="pre">dic</span></code>, and the original data array, <code class="docutils literal notranslate"><span class="pre">data</span></code>, generated from reading the NMR file in section 11.2.</p>
<aside class="margin sidebar">
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</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/0ea51d1b8f94037d97d26584d3a3f3a1c35395701823ea9fc03d4946c55a26d7.svg" src="../../_images/0ea51d1b8f94037d97d26584d3a3f3a1c35395701823ea9fc03d4946c55a26d7.svg" /></div>
<img alt="../../_images/da90ebf8f6755077c33010d7898d71a9324ba52392090b94c31984d1da2e5e16.svg" src="../../_images/da90ebf8f6755077c33010d7898d71a9324ba52392090b94c31984d1da2e5e16.svg" /></div>
</div>
<p>If you want to narrow the plot to where the resonances are located, you can use the <code class="docutils literal notranslate"><span class="pre">plt.xlim(8,0)</span></code> function. Notice that 8 is first to indicate that the plot is from 8 ppm <span class="math notranslate nohighlight">\(\rightarrow\)</span> 0 ppm. The use of <code class="docutils literal notranslate"><span class="pre">plt.xlim(8,0)</span></code> removes the need to use <code class="docutils literal notranslate"><span class="pre">plt.gca().invert_xaxis()</span></code> to flip the <em>x</em>-axis.</p>
</section>
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</div>
</div>
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<p>The limits are in ppm, so take a look at the spectrum above and decide where you want to put the integration limits. An NMR spectrum with the chosen integration limits are shown above as vertical red lines.</p>
<p>Now to integrate our NMR spectrum.</p>
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</div>
</div>
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<img alt="../../_images/1b5178a92d5fc0c8c50a5da0e255fb7256cb0d34275d952bd89a898315390220.svg" src="../../_images/1b5178a92d5fc0c8c50a5da0e255fb7256cb0d34275d952bd89a898315390220.svg" /></div>
<img alt="../../_images/4629fa9d97831f29a446376ffa2c3cb58d5d77d522e65e58a8096f2bc96a4ec7.svg" src="../../_images/4629fa9d97831f29a446376ffa2c3cb58d5d77d522e65e58a8096f2bc96a4ec7.svg" /></div>
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<div class="admonition warning">
<p class="admonition-title">Warning</p>
<p>The <code class="docutils literal notranslate"><span class="pre">ng.analysis.peakpick.pick()</span></code> does not currently work with NumPy versions 1.24 and later. If this is a function you use, consider downgrading your version of NumPy to 1.23 or earlier until the fix is pushed out.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>The <code class="docutils literal notranslate"><span class="pre">ng.analysis.peakpick.pick()</span></code> does not work with NumPy versions 1.24 and later if you are using a version of nmrglue before 0.10. Consider upgrading your version of nmrglue if <code class="docutils literal notranslate"><span class="pre">ng.analysis.peakpick.pick()</span></code> raises an error.</p>
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</div>
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<p>We can plot the NMR spectrum with these chemical shifts marked with vertical dotted lines shown below. Looks like it did a pretty good job locating the resonances! If NMRglue fails to properly identify the peaks, there are a number of parameters described in the <a class="reference external" href="https://nmrglue.readthedocs.io/en/latest/reference/generated/nmrglue.analysis.peakpick.pick.html#nmrglue.analysis.peakpick.pick">NMRglue documentation</a> that can be adjusted.</p>
</section>
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Expand Up @@ -403,8 +403,8 @@ <h2> Contents </h2>

<section class="tex2jax_ignore mathjax_ignore" id="chapter-15-rdkit-for-cheminformatics-font-color-c51e3a-beta-font">
<span id="id1"></span><h1>Chapter 15: RDKit for Cheminformatics <font color = C51E3A> (BETA) </font><a class="headerlink" href="#chapter-15-rdkit-for-cheminformatics-font-color-c51e3a-beta-font" title="Permalink to this heading">#</a></h1>
<div class="admonition warning">
<p class="admonition-title">Warning</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>This chapter is still being worked on and proof read for errors. Errors may still exist, and major changes may occur.</p>
</div>
<p><em>Cheminformatics</em> can be thought of as the intersection of data science, computer science, and chemistry as a means of better understanding and solving chemical problems. This chapter introduces a popular and versatile Python cheminformatics library known as RDKit which is useful for tasks such as:</p>
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;matplotlib.image.AxesImage at 0x1422f7e10&gt;
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>&lt;matplotlib.image.AxesImage at 0x108c41f10&gt;
</pre></div>
</div>
<img alt="../../_images/109a791d1d88f563ff063294174e34449b9f8ece774492f9040481cc2dde29ff.svg" src="../../_images/109a791d1d88f563ff063294174e34449b9f8ece774492f9040481cc2dde29ff.svg" /></div>
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<section id="grids-of-chemical-structures">
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol at 0x142295c40&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x1422965e0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296880&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x1422968f0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296a40&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296b20&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296ab0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296b90&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296c00&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296c70&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296ce0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296d50&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296dc0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296e30&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296ea0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296f10&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296f80&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142296ff0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x142297060&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x1422970d0&gt;]
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol at 0x12b289850&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28ac70&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28ad50&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28af10&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28ae30&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b060&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b140&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b220&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b300&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b3e0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28ba00&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28ba70&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b990&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b8b0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b920&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b840&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b760&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b7d0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b680&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x12b28b4c0&gt;]
</pre></div>
</div>
</div>
Expand Down Expand Up @@ -2414,8 +2414,8 @@ <h2> Contents </h2>
</div>
</div>
<div class="cell_output docutils container">
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol at 0x14232e390&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x14254ca90&gt;]
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>[&lt;rdkit.Chem.rdchem.Mol at 0x128c3bfb0&gt;,
&lt;rdkit.Chem.rdchem.Mol at 0x128c3bf10&gt;]
</pre></div>
</div>
</div>
Expand Down Expand Up @@ -2980,7 +2980,7 @@ <h2> Contents </h2>
</div>
</div>
<div class="cell_output docutils container">
<img alt="../../_images/9e981476fb47467bc5a3bb1ecb075e6693867a78a22c1f517ab088d541379bb8.svg" src="../../_images/9e981476fb47467bc5a3bb1ecb075e6693867a78a22c1f517ab088d541379bb8.svg" /></div>
<img alt="../../_images/e84307d5ffd442b68bc523d5d9bd617a95eef8d70d47b4be8f8d8913c92f8747.svg" src="../../_images/e84307d5ffd442b68bc523d5d9bd617a95eef8d70d47b4be8f8d8913c92f8747.svg" /></div>
</div>
</section>
<section id="atoms-and-bonds">
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38 changes: 19 additions & 19 deletions notebooks/chapter_16/chap_16_notebook.html

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9 changes: 5 additions & 4 deletions notebooks/introduction/intro.html
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Expand Up @@ -483,13 +483,13 @@ <h2>Code and Software Versions<a class="headerlink" href="#code-and-software-ver
<li><p>Python – 3.10.11</p></li>
<li><p>NumPy – 1.25.2</p></li>
<li><p>SciPy – 1.11.2</p></li>
<li><p>Pandas – 2.0.3</p></li>
<li><p>Matplotlib – 3.7.2</p></li>
<li><p>Seaborn – 0.12.2</p></li>
<li><p>Pandas – 2.1.4</p></li>
<li><p>Matplotlib – 3.8.2</p></li>
<li><p>Seaborn – 0.13.0</p></li>
<li><p>Scikit-image – 0.21.0</p></li>
<li><p>Scikit-learn – 1.3.0</p></li>
<li><p>Sympy - 1.12</p></li>
<li><p>NMRglue – 0.9</p></li>
<li><p>NMRglue – 0.10</p></li>
<li><p>Spyder – 5.4.2</p></li>
<li><p>Biopython - 1.81</p></li>
<li><p>Nglview - 3.0.6</p></li>
Expand All @@ -509,6 +509,7 @@ <h2>Acknowledgements<a class="headerlink" href="#acknowledgements" title="Permal
<li><p>Patrick Coppock providing feedback</p></li>
<li><p>Zachary M. Schulte for providing feedback and reporting typos in chapter 14</p></li>
<li><p>Yuthana Tantirungrotechai for reporting errors in chapter 6</p></li>
<li><p>&#64;Avalanchian for reporting error in chapter 10 data/elements_data.csv file</p></li>
</ul>
</section>
<div class="toctree-wrapper compound">
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2 changes: 1 addition & 1 deletion searchindex.js

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