feos.epcsaft.ChemicalRecord¶

class feos.epcsaft.ChemicalRecord(identifier, segments, bonds=None)¶

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)
`to_json_str`()	Creates a json string from record.

Attributes