RDKit
Open-source cheminformatics and machine learning.
PreprocessRxn.h
Go to the documentation of this file.
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//
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// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include <
RDGeneral/export.h
>
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#ifndef RDKIT_PREPROCESS_RXN_H
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#define RDKIT_PREPROCESS_RXN_H
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#include "
Reaction.h
"
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#include <string>
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#include <exception>
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namespace
RDKit
{
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RDKIT_CHEMREACTIONS_EXPORT
bool
preprocessReaction
(
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ChemicalReaction
&rxn,
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const
std::string &propName =
common_properties::molFileValue
);
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RDKIT_CHEMREACTIONS_EXPORT
bool
preprocessReaction
(
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ChemicalReaction
&rxn,
unsigned
int
&numWarnings,
unsigned
int
&numErrors,
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std::vector<std::vector<std::pair<unsigned int, std::string>>>
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&reactantLabels,
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const
std::string &propName =
common_properties::molFileValue
);
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RDKIT_CHEMREACTIONS_EXPORT
bool
preprocessReaction
(
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ChemicalReaction
&rxn,
const
std::map<std::string, ROMOL_SPTR> &queries,
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const
std::string &propName =
common_properties::molFileValue
);
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RDKIT_CHEMREACTIONS_EXPORT
bool
preprocessReaction
(
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ChemicalReaction
&rxn,
unsigned
int
&numWarnings,
unsigned
int
&numErrors,
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std::vector<std::vector<std::pair<unsigned int, std::string>>>
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&reactantLabels,
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const
std::map<std::string, ROMOL_SPTR> &queries,
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const
std::string &propName =
common_properties::molFileValue
);
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}
// namespace RDKit
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#endif
RDKit::common_properties::molFileValue
RDKIT_RDGENERAL_EXPORT const std::string molFileValue
RDKit::preprocessReaction
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition:
Reaction.h:120
RDKit
Std stuff.
Definition:
Atom.h:30
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition:
export.h:60
export.h
GraphMol
ChemReactions
PreprocessRxn.h
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