diff --git a/optimade.rst b/optimade.rst index e4a72765d..153353aab 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1988,6 +1988,20 @@ chemical\_formula\_anonymous - A filter that matches an exactly given formula is :filter:`chemical_formula_anonymous="A2B"`. +smiles +~~~~~~ + +- **Description**: The SMILES descriptor for 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 string, not the represented chemical structure. + That is, providers MUST NOT perform substructure search, just regular string comparison. + - MUST adhere to the `OpenSMILES specification v1.0 `__. + - When structures or their parts cannot be unambiguously depicted in SMILES according to OpenSMILES recommendations, using the guidelines from `QuirĂ³s et al. <2018https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0279-6>`__ is RECOMMENDED. + dimension\_types ~~~~~~~~~~~~~~~~