RDKit
Open-source cheminformatics and machine learning.
PreprocessRxn.h File Reference
#include "Reaction.h"
#include <string>
#include <exception>

Go to the source code of this file.

Namespaces

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

Functions

bool RDKit::preprocessReaction (ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)
 
bool RDKit::preprocessReaction (ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors, std::vector< std::vector< std::pair< unsigned int, std::string > > > &reactantLabels, const std::string &propName=common_properties::molFileValue)
 
bool RDKit::preprocessReaction (ChemicalReaction &rxn, const std::map< std::string, ROMOL_SPTR > &queries, const std::string &propName=common_properties::molFileValue)
 
bool RDKit::preprocessReaction (ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors, std::vector< std::vector< std::pair< unsigned int, std::string > > > &reactantLabels, const std::map< std::string, ROMOL_SPTR > &queries, const std::string &propName=common_properties::molFileValue)