Package Chem :: Module rdChemReactions :: Class ChemicalReaction

Class ChemicalReaction

 object --+    
          |    
??.instance --+
              |
             ChemicalReaction

A class for storing and applying chemical reactions.

Sample Usage:
>>> rxn = rdChemReactions.ReactionFromSmarts('[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]')
>>> reacts = (Chem.MolFromSmiles('C(=O)O'),Chem.MolFromSmiles('CNC'))
>>> products = rxn.RunReactants(reacts)
>>> len(products)
1
>>> len(products[0])
1
>>> Chem.MolToSmiles(products[0])
'CN(C)C=O'

Instance Methods

[hide private]

AddProductTemplate(...)
adds a product (a Molecule)...

AddReactantTemplate(...)
adds a reactant (a Molecule) to the reaction...

GetNumProductTemplates(...)
returns the number of products this reaction generates...

GetNumReactantTemplates(...)
returns the number of reactants this reaction expects...

RunReactants(...)
apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples...

Validate(...)
checks the reaction for potential problems, returns (numWarnings,numErrors)...

__init__(...)
C++ signature:...

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __getattribute__, __hash__, __reduce__, __reduce_ex__, __repr__, __setattr__, __str__

Class Variables

[hide private]

__instance_size__ = 36

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

AddProductTemplate(...)

adds a product (a Molecule)
C++ signature:
    AddProductTemplate(RDKit::ChemicalReaction {lvalue}, boost::shared_ptr<RDKit::ROMol>) -> unsigned int

AddReactantTemplate(...)

adds a reactant (a Molecule) to the reaction
C++ signature:
    AddReactantTemplate(RDKit::ChemicalReaction {lvalue}, boost::shared_ptr<RDKit::ROMol>) -> unsigned int

GetNumProductTemplates(...)

returns the number of products this reaction generates
C++ signature:
    GetNumProductTemplates(RDKit::ChemicalReaction {lvalue}) -> unsigned int

GetNumReactantTemplates(...)

returns the number of reactants this reaction expects
C++ signature:
    GetNumReactantTemplates(RDKit::ChemicalReaction {lvalue}) -> unsigned int

RunReactants(...)

apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples
C++ signature:
    RunReactants(RDKit::ChemicalReaction const*, boost::python::tuple) -> _object*

apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples
C++ signature:
    RunReactants(RDKit::ChemicalReaction const*, boost::python::list) -> _object*

Validate(...)

checks the reaction for potential problems, returns (numWarnings,numErrors)
C++ signature:
    Validate(RDKit::ChemicalReaction const* self, bool silent=False) -> boost::python::tuple

init(...)
(Constructor)

C++ signature:
__init__(_object*) -> void*

Overrides: object.__init__

Class ChemicalReaction

AddProductTemplate(...)

AddReactantTemplate(...)

GetNumProductTemplates(...)

GetNumReactantTemplates(...)

RunReactants(...)

Validate(...)

__init__(...) (Constructor)

init(...)
(Constructor)