Molar mass

Molar mass writer module.

write_molar_mass(path: Path, batch_name: str, molecules_names: List[str], unifac_groups: List[dict] = [], psrk_groups: List[dict] = [], property_estimator: List = []) → None[source]

Create the DataFrame with the molecular weights for Clapeyron.jl.

Parameters:

  • path (pathlib.Path) – 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 “”.

  • 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 [].