Open-source cheminformatics and machine learning.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros
Reaction.h File Reference
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <vector>

Go to the source code of this file.


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...


 Includes a bunch of functionality for handling Atom and Bond queries.


bool RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
bool RDKit::isMoleculeReactantOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
bool RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
bool RDKit::isMoleculeProductOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
bool RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol, unsigned int &which)
bool RDKit::isMoleculeAgentOfReaction (const ChemicalReaction &rxn, const ROMol &mol)
VECT_INT_VECT RDKit::getReactingAtoms (const ChemicalReaction &rxn, bool mappedAtomsOnly=false)
void RDKit::addRecursiveQueriesToReaction (ChemicalReaction &rxn, const std::map< std::string, ROMOL_SPTR > &queries, std::string propName, std::vector< std::vector< std::pair< unsigned int, std::string > > > *reactantLabels=NULL)
 add the recursive queries to the reactants of a reaction More...
void RDDepict::compute2DCoordsForReaction (RDKit::ChemicalReaction &rxn, double spacing=2.0, 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. More...