RDKit
Open-source cheminformatics and machine learning.
PreprocessRxn.h
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32 #include <RDGeneral/export.h>
33 #ifndef RDKIT_PREPROCESS_RXN_H
34 #define RDKIT_PREPROCESS_RXN_H
35 
36 #include "Reaction.h"
37 #include <string>
38 #include <exception>
39 
40 namespace RDKit {
41 
43  ChemicalReaction &rxn,
44  const std::string &propName = common_properties::molFileValue);
45 
47  ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors,
48  std::vector<std::vector<std::pair<unsigned int, std::string>>>
49  &reactantLabels,
50  const std::string &propName = common_properties::molFileValue);
51 
53  ChemicalReaction &rxn, const std::map<std::string, ROMOL_SPTR> &queries,
54  const std::string &propName = common_properties::molFileValue);
55 
57  ChemicalReaction &rxn, unsigned int &numWarnings, unsigned int &numErrors,
58  std::vector<std::vector<std::pair<unsigned int, std::string>>>
59  &reactantLabels,
60  const std::map<std::string, ROMOL_SPTR> &queries,
61  const std::string &propName = common_properties::molFileValue);
62 } // namespace RDKit
63 
64 #endif
RDKit::preprocessReaction
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)
Reaction.h
RDKit
Std stuff.
Definition: Atom.h:30
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition: export.h:60
RDKit::common_properties::molFileValue
const RDKIT_RDGENERAL_EXPORT std::string molFileValue
export.h