Chem.rdChemReactions.ChemicalReaction

Package Chem :: Module rdChemReactions :: Class ChemicalReaction |
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# Class ChemicalReaction

     object --+
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    ??.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(...) 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__