Skip to content

Commit

Permalink
Add SMILES property as is done in Materials-Consortia#392, but using …
Browse files Browse the repository at this point in the history
…SMILES data type.
  • Loading branch information
merkys committed Nov 25, 2022
1 parent 9ec5181 commit 775fda0
Showing 1 changed file with 18 additions and 0 deletions.
18 changes: 18 additions & 0 deletions optimade.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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 <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 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
~~~~~~~~~~~~~~~~

Expand Down

0 comments on commit 775fda0

Please sign in to comment.