feos.pets.Identifier¶

class feos.pets.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.
`to_json_str`()	Creates a json string from record.

Attributes

`cas`
`formula`
`inchi`
`iupac_name`
`name`
`smiles`