Property talk:P235

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InChIKey
A hashed version of the full standard InChI - designed to create an identifier that encodes structural information and can also be practically used in web searching.

Description	condensed version of the full standard International Chemical Identifier (Q203250)
Represents	InChIKey (Q21445422)
Data type	External identifier
Template parameter	info in Template:Chembox InChIKey (Q6871531)
Domain	chemical substance (Q79529) (note: this should be moved to the property statements)
Allowed values	According to this template: 14 letters - 10 letters - 1 letter According to statements in the property: [A-Z]{14}-[A-Z]{10}-[A-Z] When possible, data should only be stored as statements
Example	gold (Q897) → PCHJSUWPFVWCPO-UHFFFAOYSA-N ethanol (Q153) → LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Formatter URL	https://www.ncbi.nlm.nih.gov/sites/entrez?cmd=search&db=pccompound&term=%22$1%22%5BInChIKey%5D
Robot and gadget jobs	DeltaBot does the following jobs: Change the property P235 to P234
Tracking: usage	Category:Pages using Wikidata property P235 (Q28753657)
See also	InChI (P234)
Lists	Items with the most statements of this property Count of items by number of statements (chart) Items with the most statements Items with the fewest statements Count of items by number of sitelinks (chart) Items with the most sitelinks Items with the most sitelinks, but no link to one Wikipedia (sample: Welsh Wikipedia, cywiki) Items with the fewest sitelinks Most linked wikis Items with the most identifier properties Items with no other external identifier Items with no other statements Most recently created items Items with novalue claims Items with unknown value claims Usage history (total) Usage history (main statement) Database reports/Complex constraint violations/P235 Database reports/Constraint violations/P235 Map Random list
Proposal discussion	[not applicable Proposal discussion]
Current uses	Total 1,475,691 Main statement 1,336,139 90.5% of uses Qualifier 2 <0.1% of uses Reference 139,550 9.5% of uses
Search for values

[create Create a translatable help page (preferably in English) for this property to be included here]

Distinct values: this property likely contains a value that is different from all other items. (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303). Known exceptions: (-)-gossypol (Q29652363), (+)-gossypol (Q29652392), 1H-tetrazole (Q58826308), 2H-tetrazole (Q58826418), 2-iminio-3-(indol-3-yl)propanoate (Q74417098), Imino-Tryptophan (Q27093960), quinolin-2(1H)-one (Q74411364), carbostyril (Q27095480), 4-pyridone (Q230024), 4-hydroxypyridine (Q24730939), (R)-(+)-1,1'-bi-2-naphthol (Q72443501), (S)-(-)-1,1'-bi-2-naphthol (Q72443503)
List of violations of this constraint: Database reports/Constraint violations/P235#Unique value, SPARQL (every item), SPARQL (by value)

Single value: this property generally contains a single value. (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303). Known exceptions: (1RS,5RS,6RS,7RS)-(RS)-adhyperforin (Q110201299)
List of violations of this constraint: Database reports/Constraint violations/P235#Single value, SPARQL

Format “[A-Z]{14}-[A-Z]{10}-[A-Z]”: value must be formatted using this pattern (PCRE syntax). (Help)

List of violations of this constraint: Database reports/Constraint violations/P235#Format, hourly updated report, SPARQL

Qualifiers “criterion used (P1013), reason for deprecated rank (P2241), reason for preferred rank (P7452), intended subject of deprecated statement (P8327)”: this property should be used only with the listed qualifiers. (Help)

List of violations of this constraint: Database reports/Constraint violations/P235#allowed qualifiers, hourly updated report, SPARQL

Scope is as main value (Q54828448), as reference (Q54828450): the property must be used by specified way only (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303).
List of violations of this constraint: Database reports/Constraint violations/P235#Scope, SPARQL

Allowed entity types are Wikibase item (Q29934200): the property may only be used on a certain entity type (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303).
List of violations of this constraint: Database reports/Constraint violations/P235#Entity types

Item “InChI (P234)”: Items with this property should also have “InChI (P234)”. (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303).
List of violations of this constraint: Database reports/Constraint violations/P235#Item P234, search, SPARQL

Conflicts with “DOI (P356)”: this property must not be used with the listed properties and values. (Help)

Exceptions are possible as rare values may exist. Exceptions can be specified using exception to constraint (P2303).
List of violations of this constraint: Database reports/Constraint violations/P235#Conflicts with P356, search, SPARQL

This property is being used by: ru:Шаблон:Вещество be-x-old:Шаблён:Рэчыва es:Plantilla:Ficha de compuesto químico, es:Plantilla:Ficha de compuesto químico/pruebas2 pl:Szablon:Związek chemiczny infobox tg:Шаблон:Моддаи кимиёӣ b:pl:Szablon:Związek chemiczny infobox ca:Plantilla:Identificadors química inh:Ло:Вещество ce:Кеп:ХӀума be-tarask:Шаблён:Рэчыва Please notify projects that use this property before big changes (renaming, deletion, merge with another property, etc.)

Modified unique value constraint
Lists items having the same value, except if both statements have mutual tautomer of (P6185) statements, see discussion below. Please don't switch on the normal unique value constraint, use this instead. (Help)
Violations query: SELECT DISTINCT ?item ?item2 ?value { ?item wdt:P235 ?value . ?item2 wdt:P235 ?value . MINUS { ?item wdt:P6185 ?item2. ?item2 wdt:P6185 ?item } MINUS { ?item wdt:P31 wd:Q757764. } FILTER( ?item != ?item2 && STR( ?item ) < STR( ?item2 ) ) . FILTER( ?item NOT IN ( wd:Q106010164, wd:Q106010167, wd:Q106010168, wd:Q106010169, wd:Q106010170, wd:Q106010171, wd:Q106010172, wd:Q106010173 )). } LIMIT 1000
List of this constraint violations: Database reports/Complex constraint violations/P235#Modified unique value constraint

Domain

Saehrimnir
Leyo
Snipre
Dcirovic
Walkerma
Egon Willighagen
Denise Slenter
Daniel Mietchen
Kopiersperre
Emily Temple-Wood
Pablo Busatto (Almondega)
Antony Williams (EPA)
TomT0m
Wostr
Devon Fyson
User:DePiep
User:DavRosen
Benjaminabel
99of9
Kubaello
Fractaler
Sebotic
Netha
Hugo
Samuel Clark
Tris T7
Leiem
Christianhauck
SCIdude
Binter
Photocyte
Robert Giessmann
Cord Wiljes
Adriano Rutz
Jonathan Bisson
GrndStt
Ameisenigel
Charles Tapley Hoyt
ChemHobby
Peter Murray-Rust
Erfurth
TiagoLubiana

Notified participants of WikiProject Chemistry The domain of this property should not be molecular entity (Q2393187)? Almondega (talk) 20:38, 19 August 2015 (UTC)

@Almondega: No. We're talking of the type of the class of all molecule (Q11369)    here. author  TomT0m / talk page 07:55, 20 August 2015 (UTC)

@TomT0m: the way it is, hydrogen anion (Q29004) is being incorrectly reported as if violating a restriction. Almondega (talk) 11:16, 20 August 2015 (UTC)

@Almondega: We should correct the constraint then and follow the discussion on the WikiProject Chemistry then such that we can sort things out and reach a consensus. Did you indentify which one ? author  TomT0m / talk page 11:58, 20 August 2015 (UTC)

@Almondega: No, the InChI can be used for disconnected structures too (and not just salts). Egon Willighagen (talk) 08:29, 23 August 2015 (UTC)

@Egon Willighagen:I am saying this too Almondega (talk) 11:02, 23 August 2015 (UTC)

@Almondega: Sorry, I know, because you clearly started your answer with "No"... I just wanted to second it, and the ping was just because to ping you that another reply was posted... sorry for the confusion.

Duplicate

@Egon Willighagen: Hello, just to inform you that one of your data imports create sevral duplicates (see here). This is not a criticism but just a remark to help you to improve your matching work. I tried to correct most of them. Snipre (talk) 18:53, 6 May 2019 (UTC)

@Snipre: thanks for the heads up. That's a bit surprising, because it does an explicit check if the InChI is already there before creating a new item (github.com/egonw/ons-wikidata/../createWDitemsFromSMILES.groovy#L112-L132). I'll look into them asap (on the road) and see what goes wrong. --Egon Willighagen (talk) 04:40, 7 May 2019 (UTC)

@Egon Willighagen: It is mainly due to mix of different IDs. So looking for the presence of one particular ID is not sufficient to be sure that you add the data to the correct item. In my opinion, the best solution is always check before importation if the ID we want to add is already present in WD then look for some matching IDs. Snipre (talk) 18:19, 7 May 2019 (UTC)

@Snipre: Okay, I figured out what happened. Unlike I assumed in my first reply, this is *not* a data import. Well, not like adding new compounds. What it is instead, was that I computed InChIKeys from the given SMILES (process with >99% accuracy), which means that the new hits were not new conflicts, just existing conflicts (the same chemical structure, just one without an InChIKey before this). So, thank you very much for the curation work!! I'm please to see this "import" made these existing conflicts visible, which is a win to me. I'm sorry you had to "beat me" to fixing them. I had intended to do that myself, but fell ill two weeks ago with a nasty virus. I'm sorry for the inconvenience it cause, even if I did not really cause them, just made them visible. --Egon Willighagen (talk) 06:05, 10 May 2019 (UTC)

modified unique value constraint

The complex constraint I just added lists all violating items having the same value, except if both statements have mutual tautomer of (P6185) statements. I'm proposing to remove the current unique value constraint because it gives false positives, see Wikidata_talk:WikiProject_Chemistry#Non-standard_InChI. Please give your opinion. --SCIdude (talk) 14:44, 10 January 2020 (UTC)

Now I added the exception: if both items have the mutual statement "instance of"-->"atropisomer", for example gossypol: Q29652363, Q29652392. No need anymore to add single exceptions! --SCIdude (talk) 06:57, 2 August 2020 (UTC)

Shouldn't this relation be done using stereoisomer of (P3364) (maybe with a proper qualifier to indicate atropoisomerism)? Just like we don't add instance of (P31)stereoisomer (Q235816) and instance of (P31)tautomer (Q334640)? Wostr (talk) 09:24, 2 August 2020 (UTC)

Suppression of the constraint related to InChI

I deleted the constraint related to InChI as one reason for the fact that items with InChIKey but without InChI exist is the limitation of the number of digits for string items. So this contraint and the constraint violation report is just a loss of time. Snipre (talk) 22:17, 21 February 2021 (UTC)

If there is a problem of length of InChI value, somevalue should be added with a proper qualifier indicating that a correct value cannot be added due to the limit. Wostr (talk) 09:29, 22 February 2021 (UTC)