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Wikidata:Property proposal/CXSMILES

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CXSMILES

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Originally proposed at Wikidata:Property proposal/Natural science

   Done: CXSMILES (P10718) (Talk and documentation)
DescriptionLine notation based on the SMILES but extended to allow describing compound classes.
RepresentsCXSMILES (Q111662913)
Data typeString
Domainpolymer (Q81163), group of chemical entities (Q56256086), etc
Example 1Polymethylpentene (Q132059) → [*]C(CC(C)C)C[*] |Sg:n:1,2,3,4,5,6::ht| (with CDK Depict)
Example 2monochlorobiphenyl (Q27094258) → Cl*.c1ccccc1-c1ccccc1 |m:1:3.4.5.6.7.8.9|
Example 3carboxylic acid (Q134856) (not the functional group) → [*]C(=O)O |$_R$|
Example 4secondary amine (Q73304699) (not the functional group) → [*]N[*] |$_R1;;_R2$|
Example 5PG-D-Ala (R1,R2) (Q46328873) → CC([N+])C(=O)OC(CO)COP(=O)([O-])OCC(COC(=O)[*])OC(=O)[*] |$;;;;;;;;;;;;;;;;;;;;;_R1;;;;_R2$|
Example 61-phosphatidyl-1D-myo-inositol 3-phosphate (R1,R2) (Q46220488) → [H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O |$;;;;;_R1;;;;;;;;;;;;;;;;;;;;;;;;;_R2$|
Single-value constraintyes
Distinct-values constraintyes
Wikidata projecthttps://www.wikidata.org/wiki/Wikidata_talk:WikiProject_Chemistry

Motivation

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Chemical compounds are quite well represented with canonical SMILES (P233) isomeric SMILES (P2017) and substructures like functional groups with SMARTS notation (P8533), but compound groups and polymers are not. The CXSMILES (Q111662913) has support by many open source tools and extends the simplified molecular input line entry specification (Q466769) with features that allow describing compound classes. Egon Willighagen (talk) 08:06, 20 April 2022 (UTC)[reply]

Discussion

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  Notified participants of WikiProject Chemistry

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