diff --git a/optimade.rst b/optimade.rst index 2947c3fcf..81f14cb6b 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2500,6 +2500,25 @@ chemical\_formula\_anonymous - A filter that matches an exactly given formula is :filter:`chemical_formula_anonymous="A2B"`. +smiles +~~~~~~ + +- **Description**: The SMILES (Simplified Molecular Input Line Entry System) representation of the structure. +- **Type**: string +- **Requirements/Conventions**: + + - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`. + - **Query**: Support for queries on this property is OPTIONAL. + Queries MUST treat the value of this property as a raw string, without SMILES-specific semantics. + That is, providers MUST NOT perform substructure search, just regular string comparison. + - Value MUST adhere to the `OpenSMILES specification v1.0 `__. + - When structures or their parts cannot be unambiguously represented in SMILES according to OpenSMILES recommendations, using the guidelines from `QuirĂ³s et al. 2018 `__ is RECOMMENDED. + - Providers MAY canonicalize (i.e., use rules to establish stable order of atoms) produced SMILES representations, but this is not mandatory. + Generally, providers SHOULD NOT change the representation more frequently than the structure itself is modified. + + - **Examples**: + - caffeine: `CN1C=NC2=C1C(=O)N(C(=O)N2C)C` + dimension\_types ~~~~~~~~~~~~~~~~