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#py2opsin

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Jeremy Monat<p><a href="https://fosstodon.org/tags/ChemInformatics" class="mention hashtag" rel="tag">#<span>ChemInformatics</span></a> pioneer Harry Wiener used the path number (now called Wiener index) to model the the boiling point of alkanes in 1947. My <a href="https://fosstodon.org/tags/Python" class="mention hashtag" rel="tag">#<span>Python</span></a> blog post revisits his <a href="https://fosstodon.org/tags/chemistry" class="mention hashtag" rel="tag">#<span>chemistry</span></a> paper using digital tools such as <a href="https://fosstodon.org/tags/RDKit" class="mention hashtag" rel="tag">#<span>RDKit</span></a>, <a href="https://fosstodon.org/tags/Polars" class="mention hashtag" rel="tag">#<span>Polars</span></a>, <a href="https://fosstodon.org/tags/matplotlib" class="mention hashtag" rel="tag">#<span>matplotlib</span></a>, <a href="https://fosstodon.org/tags/seaborn" class="mention hashtag" rel="tag">#<span>seaborn</span></a>, and <a href="https://fosstodon.org/tags/py2opsin" class="mention hashtag" rel="tag">#<span>py2opsin</span></a>.</p><p><a href="https://bertiewooster.github.io/2023/03/10/Revisiting-a-Classic-Cheminformatics-Paper-The-Wiener-Index.html" target="_blank" rel="nofollow noopener" translate="no"><span class="invisible">https://</span><span class="ellipsis">bertiewooster.github.io/2023/0</span><span class="invisible">3/10/Revisiting-a-Classic-Cheminformatics-Paper-The-Wiener-Index.html</span></a></p><p>Thanks <span class="h-card" translate="no"><a href="https://scholar.social/@cthoyt" class="u-url mention">@<span>cthoyt</span></a></span> for suggesting to use black to format the code.</p><p>cc <span class="h-card" translate="no"><a href="https://fosstodon.org/@ritchie46" class="u-url mention">@<span>ritchie46</span></a></span> <span class="h-card" translate="no"><a href="https://sciencemastodon.com/@dr_greg_landrum" class="u-url mention">@<span>dr_greg_landrum</span></a></span> <span class="h-card" translate="no"><a href="https://fosstodon.org/@apahl" class="u-url mention">@<span>apahl</span></a></span> @egonw@scholar.social <span class="h-card" translate="no"><a href="https://fosstodon.org/@rapodaca" class="u-url mention">@<span>rapodaca</span></a></span> <span class="h-card" translate="no"><a href="https://sciencemastodon.com/@macinchem" class="u-url mention">@<span>macinchem</span></a></span> <span class="h-card" translate="no"><a href="https://swain.social/@matt" class="u-url mention">@<span>matt</span></a></span></p>