Egon Willighagen @egonw@scholar.social

did not get around to doing this in June, but I'm releasing NanoJava 2.0.0, with NanoInChI support. Next up is BridgeDb 3.0.17 and Bacting 0.43 ... then I can demo NanoInchI calculation on Google Colab later this week

Step 2: lookup the "molNumber" from the URL, e.g. molNumber/10016819
Step 3: look for the wikidata link under "Additional information" and click it
Step 4: add the molNumber (e.g. 10016819) to Wikidata with the property P9405, e.g. as in https://wikidata.org/wiki/Q81986394#P9405

Just one or two is fine! But the more the merrier!

Thank! 2/2

Wikidata has an external ID for the NMRShiftDB but the database is not CCZero so that I cannot automate adding the NMRShiftDB molecule IDs to Wikidata... but we can do this by hand. DuckDuckGo has a nice list:

https://duckduckgo.com/?q=wikidata+site%3Anmrshiftdb.nmr.uni-koeln.de&t=brave&ia=web

Step 1: open one of the search hits 1/

@adafede outcome, https://scholia.toolforge.org/topic/Q18720369 is the true teixobactin (well, according to our validation against databases like CAS)

doing some stereochemistry curation with @adafede ... which is the stereoisomer matching the name ...

huge news for chemists interested in #wikdiata! "Wikidata now escapes SMILES and CXSMILES!" https://chem-bla-ics.blogspot.com/2022/08/wikidata-now-escapes-smiles-and-cxsmiles.html

Huge thankx to Nikki and Adriano to make this happen.

one down, 20 ACPs to go

new: "Biology, ACPs, lipids, cheminformatics, and Dagstuhl" https://chem-bla-ics.blogspot.com/2022/08/biology-acps-lipids-cheminformatics-and.html

new: "Extracting triples from HTML+RDFa pages" https://chem-bla-ics.blogspot.com/2022/07/extracting-triples-from-htmlrdfa-pages.html

I did more #WikiPathways curation in the past weeks. it has something rewarding.

@WikiPathways edit 123456 :) https://www.wikipathways.org/index.php?title=Pathway%3AWP4189&diff=123456&oldid=120000

wondering where these obsolete classes are coming from and how I can get rid of them... can Protégé tell me that? https://bioportal.bioontology.org/ontologies/CHEMINF/?p=classes&conceptid=http%3A%2F%2Fwww.geneontology.org%2Fformats%2FoboInOwl%23ObsoleteClass

we just passed the 1.3M InChIKeys in #wikidata https://scholia.toolforge.org/statistics

And stats from https://scholia.toolforge.org/chemical/:

45 thousand mass spectra
31 thousand melting points
22 thousand crystal structures
1015 boiling points
231 pKa values
29 NMR spectra

blog: "April 2022: #cdk20y", a short Chemistry Development Kit meeting report https://chem-bla-ics.blogspot.com/2022/07/april-2022-cdk20y.html

I started traveling in April again. Second in May, and June was packed. Almost a month after my last travel, I am slightly feeling I am getting back in control of my schedule. The first 3-4 weeks was desperately keeping up with follow up items. Still behind. Hello student report grading.

after way too long debugging I pinpointed the #bioclipse bug (deleting distributed material is evil. Yes, looking at you Eclipse).

But it looks we're back in business. Now I only need to get pybacting working again too.

Fwd: "BridgeDb NWO grant update #4: Bioregistry.io and a BioSB workshop" https://chem-bla-ics.blogspot.com/2022/07/bridgedb-nwo-grant-update-4.html #openscience #bridgedb #wikidata