RDKit: Reaction.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Classes | Namespaces | Functions
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.