Reaction.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/RDProps.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <vector>

Go to the source code of this file.

Classes
class	RDKit::ChemicalReactionException
	used to indicate an error in the chemical reaction engine More...
class	RDKit::ChemicalReaction
	This is a class for storing and applying general chemical reactions. More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDDepict

Functions
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol, std::vector< unsigned int > &which, bool stopAtFirstMatch=false)
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol, std::vector< unsigned int > &which, bool stopAtFirstMatch=false)
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
RDKIT_CHEMREACTIONS_EXPORT bool	RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMREACTIONS_EXPORT VECT_INT_VECT	RDKit::getReactingAtoms (const ChemicalReaction &rxn, bool mappedAtomsOnly=false)
RDKIT_CHEMREACTIONS_EXPORT void	RDKit::addRecursiveQueriesToReaction (ChemicalReaction &rxn, const std::map< std::string, ROMOL_SPTR > &queries, const std::string &propName, std::vector< std::vector< std::pair< unsigned int, std::string > > > *reactantLabels=nullptr)
	add the recursive queries to the reactants of a reaction
RDKIT_CHEMREACTIONS_EXPORT void	RDDepict::compute2DCoordsForReaction (RDKit::ChemicalReaction &rxn, double spacing=1.0, bool updateProps=true, bool canonOrient=false, unsigned int nFlipsPerSample=0, unsigned int nSamples=0, int sampleSeed=0, bool permuteDeg4Nodes=false)
	Generate 2D coordinates (a depiction) for a reaction.