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diff --git a/posts/2020-07-01-Install-rdkit-colab/index.html b/posts/2020-07-01-Install-rdkit-colab/index.html new file mode 100644 index 0000000..8b2a36a --- /dev/null +++ b/posts/2020-07-01-Install-rdkit-colab/index.html @@ -0,0 +1,87 @@ +<!DOCTYPE html><html lang="en"><head><meta charset="UTF-8"/><meta name="og:site_name" content="Navan Chauhan"/><link rel="canonical" href="https://navanchauhan.github.io/posts/2020-07-01-Install-rdkit-colab"/><meta name="twitter:url" content="https://navanchauhan.github.io/posts/2020-07-01-Install-rdkit-colab"/><meta name="og:url" content="https://navanchauhan.github.io/posts/2020-07-01-Install-rdkit-colab"/><title>Installing RDKit on Google Colab | Navan Chauhan</title><meta name="twitter:title" content="Installing RDKit on Google Colab | Navan Chauhan"/><meta name="og:title" content="Installing RDKit on Google Colab | Navan Chauhan"/><meta name="description" content="Install RDKit on Google Colab with one code snippet."/><meta name="twitter:description" content="Install RDKit on Google Colab with one code snippet."/><meta name="og:description" content="Install RDKit on Google Colab with one code snippet."/><meta name="twitter:card" content="summary"/><link rel="stylesheet" href="/styles.css" type="text/css"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><link rel="shortcut icon" href="/images/favicon.png" type="image/png"/><link rel="alternate" href="/feed.rss" type="application/rss+xml" title="Subscribe to Navan Chauhan"/><meta name="twitter:image" content="https://navanchauhan.github.io/images/logo.png"/><meta name="og:image" content="https://navanchauhan.github.io/images/logo.png"/></head><head><script>var _paq=window._paq=window._paq||[];_paq.push(['trackPageView']),_paq.push(['enableLinkTracking']),function(){var a='https://navanspi.duckdns.org:6969/analytics/';_paq.push(['setTrackerUrl',a+'matomo.php']),_paq.push(['setSiteId','2']);var e=document,t=e.createElement('script'),p=e.getElementsByTagName('script')[0];t.type='text/javascript',t.async=!0,t.src=a+'matomo.js',p.parentNode.insertBefore(t,p)}();</script></head><body class="item-page"><header><div class="wrapper"><a class="site-name" href="/">Navan Chauhan</a><nav><ul><li><a href="/about">About Me</a></li><li><a class="selected" href="/posts">Posts</a></li><li><a href="/publications">Publications</a></li><li><a href="/assets/résumé.pdf">Résumé</a></li><li><a href="https://navanchauhan.github.io/repo">Repo</a></li></ul></nav></div></header><div class="wrapper"><article><div class="content"><span class="reading-time">2 minute read</span><span class="reading-time">Created on July 1, 2020</span><span class="reading-time">Last modified on September 15, 2020</span><h1>Installing RDKit on Google Colab</h1><p>RDKit is one of the most integral part of any Cheminfomatic specialist's toolkit but it is notoriously difficult to install unless you already have <code>conda</code> installed. I originally found this in a GitHub Gist but I have not been able to find that gist again :/</p><p>Just copy and paste this in a Colab cell and it will install it 👍</p><pre><code><div class="highlight"><span></span><span class="kn">import</span> <span class="nn">sys</span> +<span class="kn">import</span> <span class="nn">os</span> +<span class="kn">import</span> <span class="nn">requests</span> +<span class="kn">import</span> <span class="nn">subprocess</span> +<span class="kn">import</span> <span class="nn">shutil</span> +<span class="kn">from</span> <span class="nn">logging</span> <span class="kn">import</span> <span class="n">getLogger</span><span class="p">,</span> <span class="n">StreamHandler</span><span class="p">,</span> <span class="n">INFO</span> + + +<span class="n">logger</span> <span class="o">=</span> <span class="n">getLogger</span><span class="p">(</span><span class="vm">__name__</span><span class="p">)</span> +<span class="n">logger</span><span class="o">.</span><span class="n">addHandler</span><span class="p">(</span><span class="n">StreamHandler</span><span class="p">())</span> +<span class="n">logger</span><span class="o">.</span><span class="n">setLevel</span><span class="p">(</span><span class="n">INFO</span><span class="p">)</span> + + +<span class="k">def</span> <span class="nf">install</span><span class="p">(</span> + <span class="n">chunk_size</span><span class="o">=</span><span class="mi">4096</span><span class="p">,</span> + <span class="n">file_name</span><span class="o">=</span><span class="s2">"Miniconda3-latest-Linux-x86_64.sh"</span><span class="p">,</span> + <span class="n">url_base</span><span class="o">=</span><span class="s2">"https://repo.continuum.io/miniconda/"</span><span class="p">,</span> + <span class="n">conda_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">expanduser</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="s2">"~"</span><span class="p">,</span> <span class="s2">"miniconda"</span><span class="p">)),</span> + <span class="n">rdkit_version</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> + <span class="n">add_python_path</span><span class="o">=</span><span class="kc">True</span><span class="p">,</span> + <span class="n">force</span><span class="o">=</span><span class="kc">False</span><span class="p">):</span> + <span class="sd">"""install rdkit from miniconda</span> +<span class="sd"> ```</span> +<span class="sd"> import rdkit_installer</span> +<span class="sd"> rdkit_installer.install()</span> +<span class="sd"> ```</span> +<span class="sd"> """</span> + + <span class="n">python_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">join</span><span class="p">(</span> + <span class="n">conda_path</span><span class="p">,</span> + <span class="s2">"lib"</span><span class="p">,</span> + <span class="s2">"python</span><span class="si">{0}</span><span class="s2">.</span><span class="si">{1}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="o">*</span><span class="n">sys</span><span class="o">.</span><span class="n">version_info</span><span class="p">),</span> + <span class="s2">"site-packages"</span><span class="p">,</span> + <span class="p">)</span> + + <span class="k">if</span> <span class="n">add_python_path</span> <span class="ow">and</span> <span class="n">python_path</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="p">:</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"add </span><span class="si">{}</span><span class="s2"> to PYTHONPATH"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">python_path</span><span class="p">))</span> + <span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">python_path</span><span class="p">)</span> + + <span class="k">if</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">isdir</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">python_path</span><span class="p">,</span> <span class="s2">"rdkit"</span><span class="p">)):</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"rdkit is already installed"</span><span class="p">)</span> + <span class="k">if</span> <span class="ow">not</span> <span class="n">force</span><span class="p">:</span> + <span class="k">return</span> + + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"force re-install"</span><span class="p">)</span> + + <span class="n">url</span> <span class="o">=</span> <span class="n">url_base</span> <span class="o">+</span> <span class="n">file_name</span> + <span class="n">python_version</span> <span class="o">=</span> <span class="s2">"</span><span class="si">{0}</span><span class="s2">.</span><span class="si">{1}</span><span class="s2">.</span><span class="si">{2}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="o">*</span><span class="n">sys</span><span class="o">.</span><span class="n">version_info</span><span class="p">)</span> + + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"python version: </span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">python_version</span><span class="p">))</span> + + <span class="k">if</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">isdir</span><span class="p">(</span><span class="n">conda_path</span><span class="p">):</span> + <span class="n">logger</span><span class="o">.</span><span class="n">warning</span><span class="p">(</span><span class="s2">"remove current miniconda"</span><span class="p">)</span> + <span class="n">shutil</span><span class="o">.</span><span class="n">rmtree</span><span class="p">(</span><span class="n">conda_path</span><span class="p">)</span> + <span class="k">elif</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">isfile</span><span class="p">(</span><span class="n">conda_path</span><span class="p">):</span> + <span class="n">logger</span><span class="o">.</span><span class="n">warning</span><span class="p">(</span><span class="s2">"remove </span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">conda_path</span><span class="p">))</span> + <span class="n">os</span><span class="o">.</span><span class="n">remove</span><span class="p">(</span><span class="n">conda_path</span><span class="p">)</span> + + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s1">'fetching installer from </span><span class="si">{}</span><span class="s1">'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">url</span><span class="p">))</span> + <span class="n">res</span> <span class="o">=</span> <span class="n">requests</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="n">url</span><span class="p">,</span> <span class="n">stream</span><span class="o">=</span><span class="kc">True</span><span class="p">)</span> + <span class="n">res</span><span class="o">.</span><span class="n">raise_for_status</span><span class="p">()</span> + <span class="k">with</span> <span class="nb">open</span><span class="p">(</span><span class="n">file_name</span><span class="p">,</span> <span class="s1">'wb'</span><span class="p">)</span> <span class="k">as</span> <span class="n">f</span><span class="p">:</span> + <span class="k">for</span> <span class="n">chunk</span> <span class="ow">in</span> <span class="n">res</span><span class="o">.</span><span class="n">iter_content</span><span class="p">(</span><span class="n">chunk_size</span><span class="p">):</span> + <span class="n">f</span><span class="o">.</span><span class="n">write</span><span class="p">(</span><span class="n">chunk</span><span class="p">)</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s1">'done'</span><span class="p">)</span> + + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s1">'installing miniconda to </span><span class="si">{}</span><span class="s1">'</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">conda_path</span><span class="p">))</span> + <span class="n">subprocess</span><span class="o">.</span><span class="n">check_call</span><span class="p">([</span><span class="s2">"bash"</span><span class="p">,</span> <span class="n">file_name</span><span class="p">,</span> <span class="s2">"-b"</span><span class="p">,</span> <span class="s2">"-p"</span><span class="p">,</span> <span class="n">conda_path</span><span class="p">])</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s1">'done'</span><span class="p">)</span> + + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"installing rdkit"</span><span class="p">)</span> + <span class="n">subprocess</span><span class="o">.</span><span class="n">check_call</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">conda_path</span><span class="p">,</span> <span class="s2">"bin"</span><span class="p">,</span> <span class="s2">"conda"</span><span class="p">),</span> + <span class="s2">"install"</span><span class="p">,</span> + <span class="s2">"--yes"</span><span class="p">,</span> + <span class="s2">"-c"</span><span class="p">,</span> <span class="s2">"rdkit"</span><span class="p">,</span> + <span class="s2">"python==</span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">python_version</span><span class="p">),</span> + <span class="s2">"rdkit"</span> <span class="k">if</span> <span class="n">rdkit_version</span> <span class="ow">is</span> <span class="kc">None</span> <span class="k">else</span> <span class="s2">"rdkit==</span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">rdkit_version</span><span class="p">)])</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"done"</span><span class="p">)</span> + + <span class="kn">import</span> <span class="nn">rdkit</span> + <span class="n">logger</span><span class="o">.</span><span class="n">info</span><span class="p">(</span><span class="s2">"rdkit-</span><span class="si">{}</span><span class="s2"> installation finished!"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">rdkit</span><span class="o">.</span><span class="n">__version__</span><span class="p">))</span> + + +<span class="k">if</span> <span class="vm">__name__</span> <span class="o">==</span> <span class="s2">"__main__"</span><span class="p">:</span> + <span class="n">install</span><span class="p">()</span> +</div></code></pre></div><span>Tagged with: </span><ul class="tag-list"><li><a href="/tags/tutorial">Tutorial</a></li><li><a href="/tags/codesnippet">Code-Snippet</a></li><li><a href="/tags/colab">Colab</a></li></ul></article></div><footer><p>Made with ❤️ using <a href="https://github.com/johnsundell/publish">Publish</a></p><p><a href="/feed.rss">RSS feed</a></p></footer></body></html>
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