Slot: smarts string (smarts_string)
a molecular pattern matching language, related to the popular SMILES molecular language, that can be used to specify sub-structural patterns in molecules.
URI: chemrof:smarts_string Alias: smarts_string
Inheritance
- information_property
- chemical_representation
- chemical_formula
- smarts_string
- chemical_formula
- chemical_representation
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| GeneralAcidBaseGroupingClass | A molecule grouping class that can groups an acid together with all its conju... | no |
| GeneralizedMolecularStructureClass | A molecule grouping class that can be written using a chemical formula using ... | no |
| MonomericPolymericGroupingClass | no | |
| ChemicalGroupingClass | Instances of this class represent generic chemical concepts that can be used ... | no |
| MolecularComponentGroupingClass | A grouping class that classifies molecular components | no |
| ChemicalGroupingByCharge | A grouping class that refines a charge-neutral entity | no |
| MolecularDerivativeGroupingClass | A grouping class defined as a derivative of another molecule or molecular gro... | no |
| AcidAnionGroupingClass | A molecule grouping class that groups the different ion forms of the base of ... | no |
| MoleculeGroupingClassDefinedByComponents | A grouping class defined as an exhaustive list of components | no |
| AtomGroupingByPeriodicTableBlock | Example: group 13 atom | no |
| AtomGroupingByPeriodicTablePlacement | no | |
| ChemicalSaltByCation | A grouping class for a chemical salt named by cation | no |
| GroupingClassForAcidsOrBases | no | |
| MoleculeGroupingClass | A grouping class that classifies molecules | no |
| ChemicalSaltGroupingClass | A grouping class for a chemical salt | no |
| AcidBaseConflationClass | A molecule grouping class that can groups an acid together with all its conju... | no |
| AtomGroupingByProperty | Example: metal atom | no |
| ChemicalSaltByAnion | A grouping class for a chemical salt named by anion | no |
| MoleculeGroupingClassDefinedByAdditionOfAGroup | A grouping class defined in terms of a derivative of a molecule and the addit... | no |
| AtomGroupingByPeriodicTableGroup | Example: p-block atom | no |
| AtomGroupingClass | A grouping class that classifies atoms | no |
Properties
- Range: ChemicalEncoding
Examples
| Value |
|---|
| [#1,#6:60][C@@:6]12[CX4:7]CX4H2,CX4H0:8([CX4H3,CX4H2,#1:81])CX3:9[C@@:11]1(C:1[CX4,c:4][CX4,c:3][CX4,c,O,NX3!r3:5]2)[C:99]#[N:97]>>[C:10]#[C:9]*:8([:81])[C:7][C@@:6]1([:60])[:5][:3][*:4]C:1[C:11]1[C:99]#[N:97] |
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/chemrof
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | chemrof:smarts_string |
| native | chemrof:smarts_string |
LinkML Source
name: smarts_string
description: a molecular pattern matching language, related to the popular SMILES
molecular language, that can be used to specify sub-structural patterns in molecules.
title: smarts string
examples:
- value: '[#1,#6:60][C@@:6]12[CX4:7][CX4H2,CX4H0:8]([CX4H3,CX4H2,#1:80])([CX4H3,CX4H2,#1:81])[CX3:9](=[CX3H2:10])[C@@:11]1([C:1](=[O:2])[CX4,c:4][CX4,c:3][CX4,c,O,NX3!r3:5]2)[C:99]#[N:97]>>[C:10]#[C:9][*:8]([*:80])([*:81])[C:7][C@@:6]1([*:60])[*:5][*:3][*:4][C:1](=[O:2])[C:11]1[C:99]#[N:97]'
from_schema: https://w3id.org/chemrof
rank: 1000
is_a: chemical_formula
domain: ChemicalEntity
alias: smarts_string
domain_of:
- ChemicalGroupingClass
range: ChemicalEncoding