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(...)
AddProductTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :...

AddReactantTemplate(...)
AddReactantTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :...

GetNumProductTemplates(...)
GetNumProductTemplates( (ChemicalReaction)arg1) -> int :...

GetNumReactantTemplates(...)
GetNumReactantTemplates( (ChemicalReaction)arg1) -> int :...

RunReactants(...)
RunReactants( (ChemicalReaction)arg1, (tuple)arg2) -> object :...

Validate(...)
Validate( (ChemicalReaction)self [, (bool)silent=False]) -> tuple :...

__init__(...)
__init__( (object)arg1) -> None :...

__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

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

Class Variables

[hide private]

__instance_size__ = 36

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

AddProductTemplate(...)


AddProductTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :
    adds a product (a Molecule)

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

AddReactantTemplate(...)


AddReactantTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int :
    adds a reactant (a Molecule) to the reaction

    C++ signature :
        unsigned int AddReactantTemplate(RDKit::ChemicalReaction {lvalue},boost::shared_ptr<RDKit::ROMol>)

GetNumProductTemplates(...)


GetNumProductTemplates( (ChemicalReaction)arg1) -> int :
    returns the number of products this reaction generates

    C++ signature :
        unsigned int GetNumProductTemplates(RDKit::ChemicalReaction {lvalue})

GetNumReactantTemplates(...)


GetNumReactantTemplates( (ChemicalReaction)arg1) -> int :
    returns the number of reactants this reaction expects

    C++ signature :
        unsigned int GetNumReactantTemplates(RDKit::ChemicalReaction {lvalue})

RunReactants(...)


RunReactants( (ChemicalReaction)arg1, (tuple)arg2) -> object :
    apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples

    C++ signature :
        _object* RunReactants(RDKit::ChemicalReaction const*,boost::python::tuple)

RunReactants( (ChemicalReaction)arg1, (list)arg2) -> object :
    apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples

    C++ signature :
        _object* RunReactants(RDKit::ChemicalReaction const*,boost::python::list)

Validate(...)


Validate( (ChemicalReaction)self [, (bool)silent=False]) -> tuple :
    checks the reaction for potential problems, returns (numWarnings,numErrors)

    C++ signature :
        boost::python::tuple Validate(RDKit::ChemicalReaction const* [,bool=False])

init(...)
(Constructor)


__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

Overrides: object.__init__

reduce(...)

helper for pickle

Overrides: object.__reduce__: (inherited documentation)

Class ChemicalReaction

AddProductTemplate(...)

AddReactantTemplate(...)

GetNumProductTemplates(...)

GetNumReactantTemplates(...)

RunReactants(...)

Validate(...)

__init__(...) (Constructor)

__reduce__(...)

init(...)
(Constructor)

reduce(...)