Andrew Dalke
dalke@toots.nu
<p>I write software for cheminformatics. You may know me from chemfp, mmpdb, fmcs, VMD, and other tools. Born in Miami, FL, I now live in Trollhättan, Sweden. Come and visit our historic lock system!</p>
Posts
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Post #3859619
"Man it's hot. It's like Africa hot." temp here in Sweden = 33°C Algiers = 38 Cairo = 35 Lagos = 27 Kankan = 27 Juba = 33 Kigali = 28 Hmm, looks like I'll need to modify that movie quote to, "it's like Sub-Saharan Africa hot." And if I cheat by heading into winter ... Harare = 22 Windhoek = 24 Cape Town = 18 Huh. Here and today's high also matches Miami's high, .. and every other place I once called home has cooler temps. Feeling cooler now - I...
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Post #3817445
Har klarat den sista (av 100) #hittaut #checkpoints i #Trollhättan/#THN. 🎉 Nr 1-10, vid Hjutsjön. Var jobbigt! Gick hela vägen dit och tillbaka från/till stan. Samt fick 7 fästingar. 😠
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Post #3610951
Where do I get a good outdoors/hiking map which lists where to get water and find shelters and toilets? For Västra Götaland, Sweden. I want to do the Pilgrimsleden Göta Älv, at https://pilgrimsleden-gota-alv.westswedentrails.se/en/kartplaneringsverktyg/pilgrimsleden-gota-alv#googtrans(sv|en) I want to see where there are shelters for sleeping, water points, and toilets. I can't for the life of me find this information. The closest is with brouter.de but I get stuck spinning with "Ru...
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Post #2766796
Planen e att göra Pilgrimsleden mellan Göteborg o Vänersborg. Ca. 14 mil. Ha börjat träna. 6 km idag, varav 3 km i skogen med upp-och-ner. Förhoppningsvis kommer jag att klara hela Edsvidsleden (14 km) på en gång, inom flera veckor. Sen bytter jag till den stora ryggsäcken och mer vikt.
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Post #2766795
USA kallar &quot;radically pro-transgender&quot; folk som terrorister. USA har stängt av internet och bankkort tjänster till svenskar som de stämplade som terrorister. När kommer USA att stänga av Apple/ Google/ Microsoft/ Visa/MasterCard till transmänniskor i Sverige? Och sen .. abortdoktorer? Forskare om amerikanska brott mot folkrätten? app + kontantfri =&gt; USA få mer kraft över alla som bor i Sverige.
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Post #2766794
My Cat® feature phone fares poorly in the post-3G world. After 6 months of intermittent connectivity, I bit the bullet and got a new phone, a Mudita Kompakt. Technically it&#39;s Android, but no Google, web browser, or app store in sight. Excellent battery life - looks like 10% battery loss/day at my use level. For the first time in a long time I felt happy after reading the terms&amp;conditions! Easy to read and doesn&#39;t confuse consent with permission for surveillance capitali...
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Post #2766793
En vecka efter gökotta hörde jag en gök! Ännu bättre, gök gal i väst. Fröken västergök är bästergök
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Post #1978216
Jag ringde #Västtrafik och fick bekräftelse att i framtiden kommer de två lösningarna att betala kontant att vara: 1) pappersbilljet, som måste köps när butiken eller ombud har öppet, och är kan inte förköps, och 2) periodkort, som är mycket dyrare för oss som sällan åker. De har inga planer för #hemlösa, #flyktningar, nya #immigranter, besökare, ungdomar, osv som saknar bankkonto och betalkort och måste använda kontant för att åka kollektivt! (t.ex, till/från sjukhuset) Vsg och skicka vidare!
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Post #1978215
My wife is on a sociology class trip to Rome. I suggested she install #OrganicMaps to get around. She found it easy to install and download the Rome map for offline use. When the got to the hostel, turns out they were delivered to the wrong building. The right was 1 km away. Easy walk, no need for a roaming plan. When they are told to meet at a given plaza after lunch? Done. Some of her classmates don&#39;t have working data on their phones. They like her map, but oddly haven&#39;t ins...
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Post #1978214
Har bekräftat att #SocialDemokraterna i stan vill spara pengar med att minska möljigheten för att kunna åka kollektivt för folk som inte har bankkort eller app. Den kommer att påverka några - äldre - hemlösa - nya immigranter &amp; besökare från flera länder - ungdomar - flyktingar - svenskar på USA:s &quot;specially designated national&quot; lista samt - de med höga krav på integritet, som skulle åka anonymt - de som bojkottar USA och vill inte vara beronde på USA för sitt varda...
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Post #1909683
Here&#39;s an #RDKit #cheminformatics quiz for you all. What do you think this code will output? from rdkit import Chem mol = Chem.MolFromSmiles(&quot;C&quot; + &quot;C(C)(C)&quot; * 50 + &quot;C&quot;) pat = Chem.MolFromSmarts(&quot;[$([CD4H0X4](-*)(-*)(-*)-*)]&quot;) print(len(mol.GetSubstructMatches(pat))) No cheating by actually running the code! :) Feel free to explain your reasoning in the comments.
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Post #1625137
I have withdrawn my submission to the Journal of #Cheminformatics due to poor response by the editors for concerns I raised about possible ethical violations, and due to Springer denying my request for fee waiver, which I made in the submission process, on the grounds that it was made too late and should have been part of the submission process. I got this notification last week, three months after submission, and after two rounds of peer review. I do not recommend people publish in J.Cheminf.
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Post #452008
Ahh, the joy of writing the documentation which summarizes all of the new features, then realizing that I forgot to implement two functions. Added functions. Added tests. Then to update the documentation for a command-line &quot;--help&quot; and learn that &quot;--help&quot; doesn&#39;t work. Turns out I forgot to define a metavar that click needs. Added tests. Now to figure out why the SEC fingerprints changed in the latest RDKit version. Happy, happy, joy, joy.
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Post #452007
The #cheminformatics fingerprint tool #chemfp version 5.1b1 is out! https://chemfp.com/ The big feature is integration of the new &quot;superimposed&quot; count simulation method to RDKit byte fingerprint generation. Use it if you want Tanimoto similarity of count fingerprints, but don&#39;t want to toss out all of your existing byte fingerprint tools for similarity search, clustering, etc. nor take a big performance loss. Instead, use superimposed and get a ~0.95 recall using &am...
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Post #452006
I&#39;ve been an emacs user since the early 1990s. My introduction to Unix-like systems was with Minux in 1990, where the class used elvis. I then became one of those &quot;I know just enough vi to compile emacs&quot; people, on IRIX. Today is the first time I&#39;ve used TRAMP (the Transparent Remote Access, Multi-Protocol), so I could edit files on a remote computer using the emacs on my laptop. Usually I just ssh in and use emacs locally as text-only. I guess I decided to...