Property talk:P233

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canonical SMILES
Simplified Molecular Input Line Entry Specification (canonical format)

Description	Simplified Molecular Input Line Entry Specification - simplified molecular input line entry specification (Q466769)
Represents	simplified molecular input line entry specification (Q466769)
Data type	String
Domain	According to this template: chemical substance (Q79529) According to statements in the property: type of chemical entity (Q113145171), chemical element (Q11344), isotope (Q25276), functional group (Q170409), structural class of chemical entities (Q47154513) or group of isomeric entities (Q15711994) When possible, data should only be stored as statements
Allowed values	According to this template: complex text string According to statements in the property: [A-Za-z0-9+\-\*=#$:().>/\\\[\]%]+ When possible, data should only be stored as statements
Example	(±)-3-carene (Q19414) → CC2(C)C\1CCC(C)/C=C/12 gold (Q897) → [Au&zoom=2.0&annotate=cip [Au]] ethanol (Q153) → CCO
Formatter URL	https://www.simolecule.com/cdkdepict/depict/bow/svg?smi=$1&zoom=2.0&annotate=cip https://chemapps.stolaf.edu/jmol/jmol.php?model=$1 https://cactus.nci.nih.gov/chemical/structure/$1/file?format=sdf&get3d=true
Robot and gadget jobs	Auto URL, e.g. http://chemapps.stolaf.edu/jmol/jmol.php?model=CCO
Tracking: same	no label (Q32085237)
Tracking: differences	no label (Q20636208)
Tracking: usage	Category:Pages using Wikidata property P233 (Q20636212)
Tracking: local yes, WD no	no label (Q20636205)
See also	isomeric SMILES (P2017), SMARTS notation (P8533)
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 statements Most recently created items Items with novalue claims Items with unknown value claims Usage history (total) Usage history (main statement) Database reports/Constraint violations/P233 Map Random list
Proposal discussion	[not applicable Proposal discussion]
Current uses	Total 1,334,879 Main statement 1,334,876 >99.9% of uses Qualifier 3 <0.1% of uses
Search for values

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

Type “type of chemical entity (Q113145171), chemical element (Q11344), isotope (Q25276), functional group (Q170409), structural class of chemical entities (Q47154513), group of isomeric entities (Q15711994)”: item must contain property “instance of (P31)” with classes “type of chemical entity (Q113145171), chemical element (Q11344), isotope (Q25276), functional group (Q170409), structural class of chemical entities (Q47154513), group of isomeric entities (Q15711994)” or their subclasses (defined using subclass of (P279)). (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/P233#Type Q113145171, Q11344, Q25276, Q170409, Q47154513, Q15711994, SPARQL

Format “[A-Za-z0-9+\-\*=#$:().>/\\\[\]%]+”: value must be formatted using this pattern (PCRE syntax). (Help)

List of violations of this constraint: Database reports/Constraint violations/P233#Format, hourly updated report, SPARQL

Qualifiers “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/P233#allowed qualifiers, hourly updated report, 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/P233#Entity types

Scope is as main value (Q54828448): 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/P233#Scope, SPARQL

Single best value: this property generally contains a single value. If there are several, one would have preferred rank (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/P233#single best value, SPARQL

Pattern ^(.*@.*)$ will be automatically replaced to \1 and moved to isomeric SMILES (P2017) property. Testing: TODO list

This property is being used by: it:Template:Composto chimico ru:Шаблон:Изомеры, ru:Шаблон:Вещество be:Шаблон:Рэчыва hy:Կաղապար:Տեղեկաքարտ Նյութ tt:Калып:Матдә2 lt:Šablonas:Infolentelė chembox ro:Format:Infocaseta Substanță eu:Txantiloi:Sendagai infotaula, eu:Txantiloi:Konposatu kimiko infotaula/probak be-x-old:Шаблён:Рэчыва tg:Шаблон:Моддаи кимиёӣ uk:Шаблон:Речовина Ідентифікатори cy:Nodyn:Cyffuriau no:Mal:Infoboks legemiddel ca:Plantilla:Infotaula compost químic, ca:Plantilla:Infotaula de fàrmac, ca:Plantilla:Proteïna, ca:Plantilla:Amadalvarez/traduccions 2, ca:Plantilla:Infotaula de fàrmac/prova, ca:Plantilla:Infotaula fàrmac, ca:Plantilla:Infotaula fàrmac/prova, ca:Plantilla:Infotaula proteïna cs:Šablona:Infobox - léčivá látka ast:Plantía:Ficha de compuestu químicu ha:Template:Infobox chemical incubator:Template:Wp/shi/Infobox chemical inh:Ло:Вещество kab:Talɣa:Infobox chemical vec:Modeło:Infobox de Conposto chìmego shi:Talɣa:Infobox chemical ga:Teimpléad:WD Bosca Sonraí Druga, ga:Teimpléad:WD Bosca Sonraí Comhdhúil Cheimiceach ff:Template:Infobox chemical pt:Predefinição:Info/Química/Wikidata ce:Кеп:ХӀума be-tarask:Шаблён:Рэчыва gv:Clowan:WD Kishtey Fys Co-vunstoo Please notify projects that use this property before big changes (renaming, deletion, merge with another property, etc.)

format constraint

added a format constraint, that just checks if only valid characters are used --Akkakk 00:28, 26 June 2013 (UTC)

Multiples SMILES

Hi. It seems (in the WPEN chemboxes) that a few chemical components can have multiples SMILES codes. Do we have a solution in WD to represent all of them (I see only one property "SMILES"). Kelson (talk) 14:28, 24 April 2015 (UTC)

@Kelson: You can have only one SMILES per chemical compound but depending your chemical, you can have two notations: canonical and isomeric. Canonical is the normal representation without indications about chiral carbons. This representation is not unique. The isomeric representation is unique. So normally you canonical for simple molecules and isomeric for chiral molecules. If you have more than two there is an error or the article is about a mixture or mix different data in the same article.

I open a discussion in the Chemistry project. See here if you want to add your comment. Snipre (talk) 13:57, 17 June 2015 (UTC)

Canonicalization method is ambiguous

Current definition of the property does not specify which canonicalization method should be used. As is written on SMILES Wikipedia page, canonicalization output depends on algorithm/software, thus without properly specifying it there is risk of several alternative canonicalization methods being used for values, resulting in reduction of overall quality of data for this property. Ungurinis (talk) 06:55, 8 October 2021 (UTC)

I wonder if this is the same canonical SMILES as described in Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI (Q28133319). Pinging Snipre who created the property according to property's history. Ungurinis (talk) 10:53, 10 January 2022 (UTC)

URL format

formatter URL (P1630) value added for this property is used for every SMILES statement throughout the Wikidata. While SMILES → structural formula is quite useful for Wikidata purposes (e.g. verification of stereochemistry, easy way to get a formula and add proper chemical classes), 3D molecule depiction is useless, it may serve only decorative function. I oppose any changes to the default URL format without prior discussion (with notification of WikiProject Chemistry members). Wostr (talk) 22:51, 29 September 2023 (UTC)