feos.gc_pcsaft.GcPcSaftFunctionalParameters.from_json_smiles¶

static GcPcSaftFunctionalParameters.from_json_smiles(identifier, smarts_path, segments_path, binary_path=None)¶

Creates parameters from SMILES using segments from json file.

Requires an installation of rdkit.

Parameters:

identifier ([str | Identifier]) – A list of SMILES codes or [Identifier] objects.
smarts_path (str) – Path to file containing SMARTS records.
segments_path (str) – Path to file containing segment parameters.
binary_path (str, optional) – Path to file containing binary segment-segment parameters.