Clapeyron.jl

to_clapeyron module.

to_clapeyron(molecules_names: List[str], unifac_groups: List[dict] = [], psrk_groups: List[dict] = [], property_estimator: List = [], path: str = 'database', batch_name: str = '') → None

Write the .csv input files for Clapeyron.jl.

The provided lists must have the same length. If one of the model lists is left empty, that model will not be writen in the .csv.

Parameters:

• molecules_names (List[str]) – List of names for each chemical to write in the .csv files.

• unifac_groups (List[dict], optional) – List of classic liquid-vapor UNIFAC groups, by default [].

• psrk_groups (List[dict], optional) – List of Predictive Soave-Redlich-Kwong groups, by default [].

• property_estimator (List, optional) – List of JobackFragmentationResult or AGaniFragmentationResult, by default [].

• path (str, optional) – Path to the directory to store de .csv files, by default “./database”.

• batch_name (str, optional) – Name of the writing batch. For example, if you name the batch with “batch1”, the output of the UNIFAC groups will be: “batch1_ogUNIFAC_groups.csv”. With the default value will be “ogUNIFAC_groups.csv”, by default “”.