rxn.chemutils.reaction_equation.ReactionEquation

class rxn.chemutils.reaction_equation.ReactionEquation(reactants, agents, products)[source]

Bases: object

Defines a reaction equation, as given by the molecules involved in a reaction.

reactants

SMILES strings for compounds on the left of the reaction arrow.

Type

List[str]

agents

SMILES strings for compounds above the reaction arrow. Are sometimes merged with the reactants.

Type

List[str]

products

SMILES strings for compounds on the right of the reaction arrow.

Type

List[str]

Parameters

  • reactants (Iterable[str]) –

  • agents (Iterable[str]) –

  • products (Iterable[str]) –

__init__(reactants, agents, products)[source]

Overwrite init function in order to enable instantiation from any iterator and to force copying the lists.

Parameters

  • reactants (Iterable[str]) –

  • agents (Iterable[str]) –

  • products (Iterable[str]) –

Methods

__init__(reactants, agents, products)

Overwrite init function in order to enable instantiation from any iterator and to force copying the lists.

from_string(reaction_string[, fragment_bond])

Convert a ReactionEquation from an "rxn" reaction SMILES.

iter_all_smiles()

Helper function to iterate over all the SMILES in the reaction equation

to_string([fragment_bond])

Convert a ReactionEquation to an "rxn" reaction SMILES.

Attributes

reactants

agents

products

classmethod from_string(reaction_string, fragment_bond=None)[source]

Convert a ReactionEquation from an “rxn” reaction SMILES.

Parameters

  • cls (Type[TypeVar(T, bound= ReactionEquation)]) –

  • reaction_string (str) –

  • fragment_bond (Optional[str], default: None) –

Return type

TypeVar(T, bound= ReactionEquation)

iter_all_smiles()[source]

Helper function to iterate over all the SMILES in the reaction equation

Return type

Generator[str, None, None]

to_string(fragment_bond=None)[source]

Convert a ReactionEquation to an “rxn” reaction SMILES.

Parameters

fragment_bond (Optional[str], default: None) –

Return type

str