feos.pets.Identifier¶
- class feos.pets.Identifier(cas=None, name=None, iupac_name=None, smiles=None, inchi=None, formula=None)¶
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
casformulainchiiupac_namenamesmiles