User talk:Egon Willighagen
User talk Archives Edit
Hundreds of InChI duplicates Edit
Hi Egon, please see the bottom 5-600 items of https://www.wikidata.org/wiki/Wikidata:Database_reports/Complex_constraint_violations/P235#Modified_unique_value_constraint
Probably you wanted to add missing ChEBI entries but didn't notice their SMILES containing asterisks. Please fix!
Thanks, SCIdude (talk) 17:31, 17 January 2023 (UTC)
- Hi @SCIdude, thanks for the ping! I'll check what is going in. Egon Willighagen (talk) 17:55, 17 January 2023 (UTC)
- Okay, the majority of the problems should now be fixed. I still don't understand what happened, because the code that I expect would have been used would ignore SMILES with a star. For the remaining items, I will see tomorrow what is left and fixed those manually. -- Egon Willighagen (talk) 19:47, 17 January 2023 (UTC)
- Okay, cleaned up some last ones manually. BTW, it seems we also inherited some problems from ChEBI itself, see https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64585 Here, the SMILES is not matching the depiction. Thanks again for spotting and highlighting this! I also have a nice curation step in mind: add CXSMILES for Wikidata entries without any SMILES and a ChEBI identifier (https://w.wiki/6EaE, well, this query is going to need some tweaking). Oh, and I used https://gist.github.com/egonw/01be540f50a620bddbe84f6cf86a8ac0 yesterday to find the problematic entries you spotted and prepare QuickStatements for removal of the problematic statements. -- Egon Willighagen (talk) 06:38, 18 January 2023 (UTC)
- Thanks. In general I think these ChEBI entries are not very useful so better ignore them. SCIdude (talk) 09:30, 18 January 2023 (UTC)
- Well, I cannot. We have a lot of them in WikiPathways but the same compounds actually also in LIPID MAPS. They are increasingly relevant. And we do have some time to work on these. -- Egon Willighagen (talk) 09:39, 18 January 2023 (UTC)
- Thanks. In general I think these ChEBI entries are not very useful so better ignore them. SCIdude (talk) 09:30, 18 January 2023 (UTC)
- Okay, cleaned up some last ones manually. BTW, it seems we also inherited some problems from ChEBI itself, see https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64585 Here, the SMILES is not matching the depiction. Thanks again for spotting and highlighting this! I also have a nice curation step in mind: add CXSMILES for Wikidata entries without any SMILES and a ChEBI identifier (https://w.wiki/6EaE, well, this query is going to need some tweaking). Oh, and I used https://gist.github.com/egonw/01be540f50a620bddbe84f6cf86a8ac0 yesterday to find the problematic entries you spotted and prepare QuickStatements for removal of the problematic statements. -- Egon Willighagen (talk) 06:38, 18 January 2023 (UTC)
- Okay, the majority of the problems should now be fixed. I still don't understand what happened, because the code that I expect would have been used would ignore SMILES with a star. For the remaining items, I will see tomorrow what is left and fixed those manually. -- Egon Willighagen (talk) 19:47, 17 January 2023 (UTC)
Question Edit
Hello, is there any difference between Q56435819 and Q2377062? Karim185.3 (talk) 08:05, 8 August 2023 (UTC)
- @Karim185.3: yes, they are different. The allylbenzene (Q56435819) is a specific chemical compounds, while phenylpropene (Q2377062) is a group of compounds (the French Wikipedia page lists a few of them). Egon Willighagen (talk) 08:08, 8 August 2023 (UTC)
Is there any info about the pressure under which the boiling point was measured? [1] such statements give constraint violations ('pressure' qualifier is always mandatory for 'boiling point'). I suppose there is an indication somewhere that the pressure was 1013,25 hPa (given that other CRC handbooks usually uses this value as a 'standard' pressure for boiling points). Wostr (talk) 15:43, 11 August 2023 (UTC)
- Yeah, unless otherwise specified, it's 101.325 kPa (same as the main CRC). I will add that. --Egon Willighagen (talk) 16:12, 11 August 2023 (UTC)
- Updating in progress: https://chem-bla-ics.blogspot.com/2023/08/boiling-points-in-wikidata.html As a bonus, it adds pressure for some boiling points I added almost 5 years ago :) --Egon Willighagen (talk) 10:45, 12 August 2023 (UTC)