From 775fda016d77a1f8847623d047ff9307f86086b3 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Fri, 25 Nov 2022 16:36:44 +0200 Subject: [PATCH] Add SMILES property as is done in #392, but using SMILES data type. --- optimade.rst | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/optimade.rst b/optimade.rst index 2aac163c1..666ef8b6c 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2451,6 +2451,24 @@ 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**: smiles +- **Requirements/Conventions**: + + - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`. + - **Query**: Support for queries on this property is OPTIONAL. + - 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 `Quirós 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 ~~~~~~~~~~~~~~~~