RDKit: PreprocessRxn.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
PreprocessRxn.h
Go to the documentation of this file.
1//
2// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
3// All rights reserved.
4//
5// Redistribution and use in source and binary forms, with or without
6// modification, are permitted provided that the following conditions are
7// met:
8//
9// * Redistributions of source code must retain the above copyright
10// notice, this list of conditions and the following disclaimer.
11// * Redistributions in binary form must reproduce the above
12// copyright notice, this list of conditions and the following
13// disclaimer in the documentation and/or other materials provided
14// with the distribution.
15// * Neither the name of Novartis Institutes for BioMedical Research Inc.
16// nor the names of its contributors may be used to endorse or promote
17// products derived from this software without specific prior written
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
28// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
29// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
30// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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
42 RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
43 ChemicalReaction &rxn,
44 const std::string &propName = common_properties::molFileValue);
45
46 RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
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
52 RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
53 ChemicalReaction &rxn, const std::map<std::string, ROMOL_SPTR> &queries,
54 const std::string &propName = common_properties::molFileValue);
55
56 RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(
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
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:121
export.h
RDKIT_CHEMREACTIONS_EXPORT
#define RDKIT_CHEMREACTIONS_EXPORT
Definition export.h:57
RDKit::common_properties::molFileValue
RDKIT_RDGENERAL_EXPORT const std::string molFileValue
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::preprocessReaction
RDKIT_CHEMREACTIONS_EXPORT bool preprocessReaction(ChemicalReaction &rxn, const std::string &propName=common_properties::molFileValue)