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RDKit
Package rdkit :: Package Chem :: Module rdChemReactions :: Class ChemicalReaction
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Class ChemicalReaction

 object --+    
          |    
??.instance --+
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             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 : adds a product (a Molecule)
 
AddReactantTemplate(...)
AddReactantTemplate( (ChemicalReaction)arg1, (Mol)arg2) -> int : adds a reactant (a Molecule) to the reaction
 
GetNumProductTemplates(...)
GetNumProductTemplates( (ChemicalReaction)arg1) -> int : returns the number of products this reaction generates
 
GetNumReactantTemplates(...)
GetNumReactantTemplates( (ChemicalReaction)arg1) -> int : returns the number of reactants this reaction expects
 
Initialize(...)
Initialize( (ChemicalReaction)arg1) -> None : initializes the reaction so that it can be used
 
IsInitialized(...)
IsInitialized( (ChemicalReaction)arg1) -> bool : checks if the reaction is ready for use
 
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
 
Validate(...)
Validate( (ChemicalReaction)self [, (bool)silent=False]) -> tuple : checks the reaction for potential problems, returns (numWarnings,numErrors)
 
__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})

Initialize(...)

  

Initialize( (ChemicalReaction)arg1) -> None :
    initializes the reaction so that it can be used

    C++ signature :
        void Initialize(RDKit::ChemicalReaction {lvalue})

IsInitialized(...)

  

IsInitialized( (ChemicalReaction)arg1) -> bool :
    checks if the reaction is ready for use

    C++ signature :
        bool IsInitialized(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*,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*,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)

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