RDKit
Open-source cheminformatics and machine learning.
PreprocessRxn.h
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32 #ifndef RDKIT_PREPROCESS_RXN_H
33 #define RDKIT_PREPROCESS_RXN_H
34 
35 #include "Reaction.h"
36 #include <string>
37 #include <exception>
38 
39 namespace RDKit {
40 
41 bool preprocessReaction(ChemicalReaction &rxn,
42  const std::string &propName=common_properties::molFileValue);
43 
44 bool preprocessReaction(ChemicalReaction &rxn,
45  unsigned int &numWarnings,
46  unsigned int &numErrors,
47  std::vector<
48  std::vector<std::pair<unsigned int,std::string> > >&reactantLabels,
49  const std::string &propName=common_properties::molFileValue);
50 
51 bool preprocessReaction(ChemicalReaction &rxn,
52  const std::map<std::string, ROMOL_SPTR> &queries,
53  const std::string &propName=common_properties::molFileValue);
54 
55 bool preprocessReaction(ChemicalReaction &rxn,
56  unsigned int &numWarnings,
57  unsigned int &numErrors,
58  std::vector<
59  std::vector<std::pair<unsigned int,std::string> > >&reactantLabels,
60  const std::map<std::string, ROMOL_SPTR> &queries,
61  const std::string &propName=common_properties::molFileValue);
62 }
63 
64 #endif
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
const std::string molFileValue
bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)