PreprocessRxn.h

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#include <RDGeneral/export.h>
#ifndef RDKIT_PREPROCESS_RXN_H
#define RDKIT_PREPROCESS_RXN_H
 
#include "Reaction.h"
#include <string>
#include <exception>
 
namespace RDKit {
 
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
    ChemicalReaction &rxn,
    const std::string &propName = common_properties::molFileValue);
 
RDKIT_CHEMREACTIONS_EXPORT bool 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);
 
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
    ChemicalReaction &rxn, const std::map<std::string, ROMOL_SPTR> &queries,
    const std::string &propName = common_properties::molFileValue);
 
RDKIT_CHEMREACTIONS_EXPORT bool 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);
}  // namespace RDKit
 
#endif