Wikidata:Property proposal/contains functional group

contains functional group

Originally proposed at Wikidata:Property proposal/Natural science

Not done

Description	this chemical compound contains this specific functional group.
Represents	functional group (Q170409)
Data type	Item
Domain	chemical compound
Allowed values	functional group, or element (only for halogen)
Example 1	ibuprofen (Q186969) → carboxyl (Q909913)
Example 2	pyridoxine (Q423746) → hydroxyl (Q104116)
Example 3	sildenafil (Q191521) → sulfonyl group (Q3487110), ether group (does not have an item), etc.
Expected completeness	eventually complete for existing item only
Robot and gadget jobs	may be imported from local categories
See also	Wikidata:Property proposal/contains chemical element

Motivation

This will provide a way to filter chemical compounds. GZWDer (talk) 17:22, 11 October 2019 (UTC)[reply]

Discussion

Support David (talk) 15:18, 12 October 2019 (UTC)[reply]
Support Yes, a specific property does make sense over has part(s) (P527) for this very specific relationship I think; I would prefer to reserve P527 for eg separable component parts of enzyme complexes. Could get a bit silly for big molecules if not careful, but definitely valuable and useful for smaller molecules and molecules containing less usual structures. Jheald (talk) 21:29, 13 October 2019 (UTC)[reply]

Notified participants of WikiProject Chemistry ChristianKl ❪✉❫ 16:44, 14 October 2019 (UTC)[reply]

Support --Hugo (talk) 16:56, 14 October 2019 (UTC)[reply]
Oppose at least at this moment. We already have totally invalid P5000 (P5000), we have not yet established a way to classify chemical compounds in Wikidata, this requires a long and thorough discussion, not a quick property proposal. This will be another ill-considered approach to chemical classification. There are many problems with the proposed property: the 'functional group' term is very unprecise and sometimes it can mean a hydrogen atom, sometimes even groups stated as an examples here are not considered functional groups for certain molecules; it depends on the specific molecule. This property will tend to grow significantly for bigger molecules with potential overlapping of functional groups. "may be imported from local categories" – this is totally unacceptable; the number of badly categorised articles in Wikipedias is enormous, especially in en.wiki. At this moment the best solution IMHO to classify chemical compounds is to use classes of compounds with P31/P279 relation. Adding specific class, like amine (Q167198), implies that any instance of such class contains an amino group. But — as I wrote — this requires thorough discussion and especially not here. Wostr (talk) 21:22, 14 October 2019 (UTC)[reply]
Comment Overall, I like the idea. But I'm leaning towards Wostr's comment. What functional groups are allowed to range? Methylene? I still don't know what to think about the statements in many chemicals that they contain a carbon, and like to know more about where this is going. --Egon Willighagen (talk) 05:26, 15 October 2019 (UTC)[reply]
Comment Similar to Wostr: the idea is good but only if the concept of functional group is clearly defined. Snipre (talk) 13:22, 15 October 2019 (UTC)[reply]
Oppose What is the aim of this property? Having (another) classification of chemical structures (besides the already existing instance of (P31)+subclass of (P279)), looking for similar compounds, defining "active sites" of compounds+proteins (for which we could use the same property as for chemical compounds I believe)? If we have a clear(er) aim for such a proposal it would also help the discussion along I believe. I found a paper on "chemical ontology for identification of functional group" (probably there are more recent ones) which could help that discussion along (but this is not the place indeed). --DeSl (talk) 09:00, 16 October 2019 (UTC)[reply]

Oppose Subclassing is a main method in WD. We have a good part of the ChEBI class hierarchy in WD, the compound in question just needs to be made instance of a compound class, then groups can easily be queried. --SCIdude (talk) 14:25, 12 November 2019 (UTC)[reply]

Not done no consensus to create this property --DannyS712 (talk) 07:21, 15 January 2020 (UTC)[reply]