rxn.reaction_preprocessing.utils.MolEquation

class rxn.reaction_preprocessing.utils.MolEquation(reactants, agents, products)[source]

Bases: object

Same as a ReactionEquation, except that RDKit Mol objects are stored instead of the SMILES.

Parameters

  • reactants (List[Mol]) –

  • agents (List[Mol]) –

  • products (List[Mol]) –

__init__(reactants, agents, products)

Method generated by attrs for class MolEquation.

Parameters

  • reactants (List[Mol]) –

  • agents (List[Mol]) –

  • products (List[Mol]) –

Return type

None

Methods

__init__(reactants, agents, products)

Method generated by attrs for class MolEquation.

from_reaction_equation(reaction)

param reaction

Attributes

reactants

agents

products