linchemin.cheminfo.constructors.ChemicalEquationConstructor

class linchemin.cheminfo.constructors.ChemicalEquationConstructor(molecular_identity_property_name: str = 'smiles', chemical_equation_identity_name: str = 'r_p')

Class implementing the constructor of the ChemicalEquation class

Attributes:

molecular_identity_property_name: a string indicating the property determining the identity

of the molecules in the chemical equation (e.g. ‘smiles’)

chemical_equation_identity_name: a string indicating the components of the chemical equation

participating in the definition of its uid (e.g., ‘r_p’ to include only reactants and products; ‘r_r_p’ to include also reagents

__init__(molecular_identity_property_name: str = 'smiles', chemical_equation_identity_name: str = 'r_p') → None

Methods

__init__([molecular_identity_property_name, ...])
build_from_rdrxn(rdrxn[, desired_product])	To build a ChemicalEquation instance from a rdkit ChemicalReaction object
build_from_reaction_string(reaction_string, ...)	To build a ChemicalEquation instance from a reaction string

Attributes

desired_product
molecule_constructor
original_reaction_components
chemical_equation