Property talk:P233

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Documentation

canonical SMILES
Simplified Molecular Input Line Entry Specification (canonical format)
DescriptionSimplified Molecular Input Line Entry Specification - Simplified molecular input line entry specification (Q466769)
RepresentsSimplified molecular input line entry specification (Q466769)
Data typeString
Domain
According to this template: chemical substance (Q79529)
According to statements in the property:
chemical compound (Q11173), chemical element (Q11344) and ion (Q36496)
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
Examplecarene (Q19414)CC2(C)C\1CCC(C)/C=C/12
gold (Q897)[Au&zoom=2.0&annotate=none [Au]]
ethanol (Q153)CCO
Formatter URLhttp://www.simolecule.com/cdkdepict/depict/bow/svg?smi=$1&zoom=2.0&annotate=none
http://chemapps.stolaf.edu/jmol/jmol.php?model=$1
Robot and gadget jobsAuto URL, e.g. http://chemapps.stolaf.edu/jmol/jmol.php?model=CCO
Tracking: sameno label (Q32085237)
Tracking: differencesno label (Q20636208)
Tracking: usageCategory:Pages using Wikidata property P233 (Q20636212)
Tracking: local yes, WD nono label (Q20636205)
See alsoisomeric SMILES (P2017)
Lists
Proposal discussionOriginally created without a formal discussion
Current uses152,085
Search for values
[create] Create a translatable help page (preferably in English) for this property to be included here
Type “chemical compound (Q11173), chemical element (Q11344), ion (Q36496): element must contain property “instance of (P31)” with classes “chemical compound (Q11173), chemical element (Q11344), ion (Q36496)” or their subclasses (defined using subclass of (P279)). (Help)
Exceptions are possible as rare values may exist.
List of this constraint violations: Database reports/Constraint violations/P233#Type Q11173, Q11344, Q36496, SPARQL
Format “[A-Za-z0-9+\-=#$:().>/\\\[\]%@]+”: value must be formatted using this pattern (PCRE syntax). (Help)
List of this constraint violations: Database reports/Constraint violations/P233#Format, hourly updated report, SPARQL
Without qualifiers: this property should be used without any qualifiers. (Help)
List of this constraint violations: Database reports/Constraint violations/P233#Allowed qualifiers, hourly updated report



format constraint[edit]

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

Multiples SMILES[edit]

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)