Package schrodinger :: Package application :: Package matsci :: Package rxn_channel :: Module rxn_channel :: Class Reactants

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Class Reactants

object --+
         |
        Reactants

Manage the properties of the reactants.

Instance Methods

__init__(self, allreactants, listdef)
Create an instance.

splitIntoComponents(self)
Split the input set of all reactants into reactive molecules and a set of spectator molecules.

updateDefParts(self)
Update the indicies in the reaction channel definition parts to be consistent with the new reactive molecule ordering.

setReactiveMolecules(self)
Set the reactive molecule attributes.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

init(self, allreactants, listdef)
(Constructor)

Create an instance.

Parameters:

allreactants (schrodinger.structure.Structure) - the structure object of the input reactants
listdef (list) - a list of two lists containing the reaction channel definitions

Overrides: object.__init__