User talk Archives Edit

Hundreds of InChI duplicates Edit

Hi Egon, please see the bottom 5-600 items of

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)Reply[reply]

Hi @SCIdude, thanks for the ping! I'll check what is going in. Egon Willighagen (talk) 17:55, 17 January 2023 (UTC)Reply[reply]
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)Reply[reply]
Okay, cleaned up some last ones manually. BTW, it seems we also inherited some problems from ChEBI itself, see 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 (, well, this query is going to need some tweaking). Oh, and I used 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)Reply[reply]
Thanks. In general I think these ChEBI entries are not very useful so better ignore them. SCIdude (talk) 09:30, 18 January 2023 (UTC)Reply[reply]
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)Reply[reply]

Question Edit

Hello, is there any difference between Q56435819 and Q2377062? Karim185.3 (talk) 08:05, 8 August 2023 (UTC)Reply[reply]

@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)Reply[reply]

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)Reply[reply]

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)Reply[reply]
Updating in progress: 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)Reply[reply]