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PreprocessRxn.h
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//
// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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#include <RDGeneral/export.h>
#ifndef RDKIT_PREPROCESS_RXN_H
#define RDKIT_PREPROCESS_RXN_H
#include "Reaction.h"
#include <string>
#include <string_view>
#include <exception>
namespace RDKit {
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
ChemicalReaction &rxn,
const std::string_view &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_view &propName = common_properties::molFileValue);
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
ChemicalReaction &rxn, const std::map<std::string, ROMOL_SPTR> &queries,
const std::string_view &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_view &propName = common_properties::molFileValue);
} // namespace RDKit
#endif
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:122
export.h
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition export.h:57
RDKit::common_properties::molFileValue
constexpr std::string_view molFileValue
Definition types.h:162
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::preprocessReaction
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(ChemicalReaction &rxn, const std::string_view &propName=common_properties::molFileValue)