Module rdChemReactions

Compute2DCoordsForReaction( (ChemicalReaction)reaction [, (float)spacing=2.0 [, (bool)updateProps=True [, (bool)canonOrient=True [, (int)nFlipsPerSample=0 [, (int)nSample=0 [, (int)sampleSeed=0 [, (bool)permuteDeg4Nodes=False [, (float)bondLength=-1.0]]]]]]]]) -> None :
    Compute 2D coordinates for a reaction. 
      ARGUMENTS: 
    
         reaction - the reaction of interest
         spacing - the amount of space left between components of the reaction
         canonOrient - orient the reactants and products in a canonical way
         updateProps - if set, properties such as conjugation and
            hybridization will be calculated for the reactant and product
            templates before generating coordinates. This should result in
            better depictions, but can lead to errors in some cases.
         nFlipsPerSample - number of rotatable bonds that are
                    flipped at random at a time.
         nSample - Number of random samplings of rotatable bonds.
         sampleSeed - seed for the random sampling process.
         permuteDeg4Nodes - allow permutation of bonds at a degree 4
                     node during the sampling process 
         bondLength - change the default bond length for depiction 
    
    

    C++ signature :
        void Compute2DCoordsForReaction(RDKit::ChemicalReaction {lvalue} [,double=2.0 [,bool=True [,bool=True [,unsigned int=0 [,unsigned int=0 [,int=0 [,bool=False [,double=-1.0]]]]]]]])

ReactionFromRxnBlock( (str)arg1) -> ChemicalReaction :
    construct a ChemicalReaction from an string in MDL rxn format

    C++ signature :
        RDKit::ChemicalReaction* ReactionFromRxnBlock(std::string)

ReactionFromRxnFile( (str)arg1) -> ChemicalReaction :
    construct a ChemicalReaction from an MDL rxn file

    C++ signature :
        RDKit::ChemicalReaction* ReactionFromRxnFile(std::string)

ReactionFromSmarts( (str)SMARTS [, (dict)replacements={}]) -> ChemicalReaction :
    construct a ChemicalReaction from a reaction SMARTS string. 
    see the documentation for rdkit.Chem.MolFromSmiles for an explanation
    of the replacements argument.

    C++ signature :
        RDKit::ChemicalReaction* ReactionFromSmarts(char const* [,boost::python::dict={}])

ReactionToRxnBlock( (ChemicalReaction)reaction) -> str :
    construct a string in MDL rxn format for a ChemicalReaction

    C++ signature :
        std::string ReactionToRxnBlock(RDKit::ChemicalReaction)

ReactionToSmarts( (ChemicalReaction)reaction) -> str :
    construct a reaction SMARTS string for a ChemicalReaction

    C++ signature :
        std::string ReactionToSmarts(RDKit::ChemicalReaction {lvalue})