RDKit
Open-source cheminformatics and machine learning.
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PreprocessRxn.h
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1//
2// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
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31//
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
40namespace RDKit {
41
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>>>
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>>>
60 const std::map<std::string, ROMOL_SPTR> &queries,
61 const std::string &propName = common_properties::molFileValue);
62} // namespace RDKit
63
64#endif
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:121
#define RDKIT_CHEMREACTIONS_EXPORT
Definition export.h:49
RDKIT_RDGENERAL_EXPORT const std::string molFileValue
Std stuff.
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)
bool rdvalue_is(const RDValue_cast_t)