Transfer the description from Materials-Consortia/OPTIMADE#392.

Materials-Consortia · Nov 15, 2024 · 0b2722d · 0b2722d
1 parent c47acb8
commit 0b2722d
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/src/v0.1.0/properties/structures/_cheminfo_smiles.yaml b/src/v0.1.0/properties/structures/_cheminfo_smiles.yaml
@@ -12,7 +12,11 @@ type:
   - "string"
   - "null"
 description: |-
-  SMILES string describing a chemical compound.
+  SMILES (Simplified Molecular Input Line Entry System) representation of the structure.
+  Values MUST adhere to the OpenSMILES specification v1.0 (http://opensmiles.org/opensmiles.html).
+  When structures or their parts cannot be unambiguously represented in SMILES according to OpenSMILES recommendations, using the guidelines from Quirós et al. 2018 (https://doi.org/10.1186/s13321-018-0279-6) is RECOMMENDED.
+  Providers MAY canonicalize (i.e., use rules to establish the stable order of atoms) the produced SMILES representations, but this is not mandatory and no particular set of rules is recommended.
+  Generally, providers SHOULD NOT change the representation more frequently than the structure itself is modified.
 examples:
   - "c1ccccc1"
 x-optimade-unit: "inapplicable"