feos.epcsaft.ChemicalRecord¶
- class feos.epcsaft.ChemicalRecord¶
Create a chemical record for a pure substance.
- Parameters:
identifier (Identifier) – The identifier of the pure component.
segments ([str]) – List of segments, that the molecule consists of.
bonds ([[int, int]], optional) – List of bonds with the indices starting at 0 and referring to the list of segments passed as first argument. If no bonds are specified, the molecule is assumed to be linear.
- Return type:
Methods
__init__
()from_json_str
(json)Creates record from json string.
from_smiles
(identifier, smarts)Creates a json string from record.
Attributes
bonds
identifier
segments