RDKit
Open-source cheminformatics and machine learning.
ReactionUtils.h File Reference

Go to the source code of this file.

Namespaces

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

Enumerations

enum  RDKit::ReactionMoleculeType { RDKit::Reactant, RDKit::Product, RDKit::Agent }
 

Functions

MOL_SPTR_VECT::const_iterator RDKit::getStartIterator (const ChemicalReaction &rxn, ReactionMoleculeType t)
 
MOL_SPTR_VECT::const_iterator RDKit::getEndIterator (const ChemicalReaction &rxn, ReactionMoleculeType t)
 
bool RDKit::hasReactantTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
 
bool RDKit::hasProductTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
 
bool RDKit::hasAgentTemplateSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn)
 
bool RDKit::hasReactionSubstructMatch (const ChemicalReaction &rxn, const ChemicalReaction &query_rxn, bool includeAgents=false)
 
bool RDKit::hasReactionAtomMapping (const ChemicalReaction &rxn)
 
bool RDKit::isReactionTemplateMoleculeAgent (const ROMol &mol, double agentThreshold)
 
void RDKit::updateProductsStereochem (ChemicalReaction *rxn)
 
void RDKit::removeMappingNumbersFromReactions (const ChemicalReaction &rxn)