Wikidata:Property proposal/CXSMILES
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CXSMILES
[edit]Originally proposed at Wikidata:Property proposal/Natural science
| Description | Line notation based on the SMILES but extended to allow describing compound classes. |
|---|---|
| Represents | CXSMILES (Q111662913) |
| Data type | String |
| Domain | polymer (Q81163), group of chemical entities (Q56256086), etc |
| Example 1 | Polymethylpentene (Q132059) → [*]C(CC(C)C)C[*] |Sg:n:1,2,3,4,5,6::ht| (with CDK Depict) |
| Example 2 | monochlorobiphenyl (Q27094258) → Cl*.c1ccccc1-c1ccccc1 |m:1:3.4.5.6.7.8.9| |
| Example 3 | carboxylic acid (Q134856) (not the functional group) → [*]C(=O)O |$_R$| |
| Example 4 | secondary amine (Q73304699) (not the functional group) → [*]N[*] |$_R1;;_R2$| |
| Example 5 | PG-D-Ala (R1,R2) (Q46328873) → CC([N+])C(=O)OC(CO)COP(=O)([O-])OCC(COC(=O)[*])OC(=O)[*] |$;;;;;;;;;;;;;;;;;;;;;_R1;;;;_R2$| |
| Example 6 | 1-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 constraint | yes |
| Distinct-values constraint | yes |
| Wikidata project | https://www.wikidata.org/wiki/Wikidata_talk:WikiProject_Chemistry |
Motivation
[edit]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)
Discussion
[edit]
Notified participants of WikiProject Chemistry
Support Makes sense to me. ArthurPSmith (talk) 20:00, 20 April 2022 (UTC)- Support, an important property for chemistry.--Arbnos (talk) 14:48, 23 April 2022 (UTC)
- Support Wostr (talk) 19:51, 30 April 2022 (UTC)
- Support This would certainly be helpful to complement existing properties. It could also support rule-based definition of chemical classes --Lfnothias (talk) 21:42, 3 May 2022 (UTC)
- Support Definitively useful. AdrianoRutz (talk) 22:42, 3 May 2022 (UTC)
- @Egon Willighagen, ArthurPSmith, Arbnos, Wostr, Lfnothias, AdrianoRutz:
Done--Tinker Bell ★ ♥ 03:26, 4 May 2022 (UTC)
