RDKit: SLNParse.h Source File

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SLNParse.h
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1//
2// Copyright (c) 2008, 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
18// written 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// Created by Greg Landrum, September 2006
33//
34#include <RDGeneral/export.h>
35#ifndef __RD_SLNPARSE_H__
36#define __RD_SLNPARSE_H__
37
38#include <string>
39#include <exception>
40#include <utility>
41
42namespace RDKit {
43class RWMol;
44class ROMol;
45
46namespace SLNParse {
47 RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs);
48 void CleanupAfterParse(RWMol *mol);
49} // namespace SLNParse
50
51 RDKIT_SLNPARSE_EXPORT RWMol *SLNToMol(const std::string &smi,
52 bool sanitize = true, int debugParse = 0);
53
54 RDKIT_SLNPARSE_EXPORT RWMol *SLNQueryToMol(const std::string &smi,
55 bool mergeHs = true,
56 int debugParse = 0);
57
58 class RDKIT_SLNPARSE_EXPORT SLNParseException : public std::exception {
59 public:
60 SLNParseException(const char *msg) : _msg(msg) {}
61 SLNParseException(std::string msg) : _msg(std::move(msg)) {}
62 const char *what() const noexcept override { return _msg.c_str(); }
63 ~SLNParseException() noexcept override = default;
64
65 private:
66 std::string _msg;
67};
68
69} // namespace RDKit
70#endif
RDKit::ROMol
Definition ROMol.h:199
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition RWMol.h:32
RDKit::SLNParseException::~SLNParseException
~SLNParseException() noexcept override=default
RDKit::SLNParseException::SLNParseException
SLNParseException(const char *msg)
Definition SLNParse.h:60
RDKit::SLNParseException::SLNParseException
SLNParseException(std::string msg)
Definition SLNParse.h:61
RDKit::SLNParseException::what
const char * what() const noexcept override
Definition SLNParse.h:62
export.h
RDKIT_SLNPARSE_EXPORT
#define RDKIT_SLNPARSE_EXPORT
Definition export.h:505
RDKit::SLNParse
Definition SLNAttribs.h:46
RDKit::SLNParse::finalizeQueryMol
RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs)
RDKit::SLNParse::CleanupAfterParse
void CleanupAfterParse(RWMol *mol)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::SLNQueryToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
RDKit::SLNToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)