feos.cubic.Identifier¶
- class feos.cubic.Identifier¶
Create an identifier for a pure substance.
- Parameters:
cas (str, optional) – CAS number.
name (str, optional) – name
iupac_name (str, optional) – Iupac name.
smiles (str, optional) – Canonical SMILES
inchi (str, optional) – Inchi number
formula (str, optional) – Molecular formula.
- Return type:
Methods
__init__
()from_json_str
(json)Creates record from json string.
Creates a json string from record.
Attributes
cas
formula
inchi
iupac_name
name
smiles