Recent searches

No recent searches

Search options

Only available when logged in.
shakedown.social is one of the many independent Mastodon servers you can use to participate in the fediverse.
A community for live music fans with roots in the jam scene. Shakedown Social is run by a team of volunteers (led by @clifff and @sethadam1) and funded by donations.

Administered by:

Server stats:

245
active users

shakedown.social: AboutStatusProfiles directoryPrivacy policy

Mastodon: AboutGet the appKeyboard shortcutsView source codev4.4.3

#Cheminformatics

0 posts0 participants0 posts today
Egon Willighagen<p>new blog post: "PFAS in the blood of the Dutch population" <a href="https://chem-bla-ics.linkedchemistry.info/2025/07/06/pfas-in-the-blood-of-the-dutch-population.html" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">chem-bla-ics.linkedchemistry.i</span><span class="invisible">nfo/2025/07/06/pfas-in-the-blood-of-the-dutch-population.html</span></a></p><p>About the recent <span class="h-card" translate="no"><a href="https://social.overheid.nl/@rivm" class="u-url mention" rel="nofollow noopener" target="_blank">@<span>rivm</span></a></span> report.</p><p>"So, what can I do to make this report more FAIR?"</p><p>replies to this post become blog comments.</p><p><a href="https://social.edu.nl/tags/openscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>openscience</span></a> <a href="https://social.edu.nl/tags/pfas" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>pfas</span></a> <a href="https://social.edu.nl/tags/netherlands" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>netherlands</span></a> <a href="https://social.edu.nl/tags/health" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>health</span></a> <a href="https://social.edu.nl/tags/chemours" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemours</span></a> <a href="https://social.edu.nl/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://social.edu.nl/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> <a href="https://social.edu.nl/tags/wikidata" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>wikidata</span></a></p>
Egon Willighagen<p>Ammar's PhD thesis can be found online at <a href="https://cris.maastrichtuniversity.nl/en/publications/enhancing-the-interoperability-and-reusability-of-nanosafety-data" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">cris.maastrichtuniversity.nl/e</span><span class="invisible">n/publications/enhancing-the-interoperability-and-reusability-of-nanosafety-data</span></a> and his defense is live streamed, see the link at <a href="https://www.maastrichtuniversity.nl/events/phd-defence-ammar-ammar" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://www.</span><span class="ellipsis">maastrichtuniversity.nl/events</span><span class="invisible">/phd-defence-ammar-ammar</span></a></p><p>It contains a lot of <a href="https://social.edu.nl/tags/openscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>openscience</span></a>: <a href="https://social.edu.nl/@egonw/114766897696096032" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">social.edu.nl/@egonw/114766897</span><span class="invisible">696096032</span></a></p><p>And in the afternoon there is a minisymposium on the thesis topic: <a href="https://social.edu.nl/@egonw/114705860626722108" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">social.edu.nl/@egonw/114705860</span><span class="invisible">626722108</span></a></p><p><a href="https://social.edu.nl/tags/semanticWeb" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>semanticWeb</span></a> <a href="https://social.edu.nl/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> <a href="https://social.edu.nl/tags/maastricht" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>maastricht</span></a> <a href="https://social.edu.nl/tags/openscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>openscience</span></a></p>
Egon Willigh☮gen 🟥<p>I like to remind people, if you want less of my human rights, future, open science, and other opiniatied posts, follow my <a href="https://mastodon.social/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> and <a href="https://mastodon.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> account at <span class="h-card" translate="no"><a href="https://social.edu.nl/@egonw" class="u-url mention" rel="nofollow noopener" target="_blank">@<span>egonw@social.edu.nl</span></a></span> </p><p>Of course, I love you to stay here too, because I honestly believe in a better future and am hopeful. But hoping is not enough, hence my posts here.</p>
Jeremy Monat<p>Why do some organic molecules have a color? It's usually because of a long chain of conjugated bonds. In my <a href="https://fosstodon.org/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> blog post, I search 20K datapoints to find a series of molecules where extending the conjugated chain increases the absorption wavelength. <a href="https://bertiewooster.github.io/2024/10/15/Color-from-Conjugation.html" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">bertiewooster.github.io/2024/1</span><span class="invisible">0/15/Color-from-Conjugation.html</span></a> <a href="https://fosstodon.org/tags/RDKit" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>RDKit</span></a> <a href="https://fosstodon.org/tags/Python" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Python</span></a> <a href="https://fosstodon.org/tags/Polars" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Polars</span></a> <a href="https://fosstodon.org/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://fosstodon.org/tags/greatTables" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>greatTables</span></a> <a href="https://fosstodon.org/tags/Altair" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Altair</span></a></p>
Egon Willighagen<p>I had not see this <a href="https://social.edu.nl/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> journal before: <a href="https://www.sciencedirect.com/journal/artificial-intelligence-chemistry" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://www.</span><span class="ellipsis">sciencedirect.com/journal/arti</span><span class="invisible">ficial-intelligence-chemistry</span></a> That's a lot of <a href="https://social.edu.nl/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> <a href="https://social.edu.nl/tags/chemometrics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemometrics</span></a> journals we have now. <a href="https://social.edu.nl/tags/elsevier" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>elsevier</span></a></p>
Jeremy Monat<p>If you need to draw rows and columns of molecules, my <a href="https://fosstodon.org/tags/RDKit" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>RDKit</span></a> code contribution MolsMatrixToGridImage() in the new 2023.09.1 release can make it easier. There are example use cases for synthesis and maximum common substructure in my guest post on the RDKit blog<br><a href="https://fosstodon.org/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://fosstodon.org/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>RealTimeChem</span></a> <a href="https://fosstodon.org/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> <a href="https://greglandrum.github.io/rdkit-blog/" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">greglandrum.github.io/rdkit-bl</span><span class="invisible">og/</span></a></p>
Egon Willighagen<p>I am a chemist working in biology on the domains of <a href="https://social.edu.nl/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cheminformatics</span></a> and <a href="https://social.edu.nl/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> (currently) on questions in the fields of <a href="https://social.edu.nl/tags/drugDiscovery" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>drugDiscovery</span></a>, <a href="https://social.edu.nl/tags/metabolomics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>metabolomics</span></a>, and <a href="https://social.edu.nl/tags/toxicology" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>toxicology</span></a> I strongly support <a href="https://social.edu.nl/tags/openScience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>openScience</span></a></p>
Clyde Davies<p><a href="https://toot.wales/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> &amp; <a href="https://toot.wales/tags/Cheminformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Cheminformatics</span></a> folks, I have a question about style:<br>Why don't we draw hatched stereobonds as simply grayed wedges?<br>Surely, the hatched style is a simple blackboard approximation to the grayed? Rather like blackboard bold is an approximation to bold face, in math formulae?<br>The chemical editor wot I wrote for @chem4word, ACME, draws hatches as does every other chemical drawing tool going.</p>
TrendingLive feeds
About