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
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30 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31 //
32 // Created by Greg Landrum, September 2006
33 //
34 #ifndef __RD_SLNPARSE_H__
35 #define __RD_SLNPARSE_H__
36
37 #include <string>
38 #include <exception>
39
40 namespace RDKit {
41 class RWMol;
42 class ROMol;
43
44 namespace SLNParse {
45 void finalizeQueryMol(ROMol *mol, bool mergeHs);
46 }
47
48 RWMol *SLNToMol(const std::string &smi, bool sanitize = true,
49 int debugParse = 0);
50
51 RWMol *SLNQueryToMol(const std::string &smi, bool mergeHs = true,
52 int debugParse = 0);
53
54 class SLNParseException : public std::exception {
55 public:
56 SLNParseException(const char *msg) : _msg(msg){};
57 SLNParseException(const std::string &msg) : _msg(msg){};
58 const char *message() const { return _msg.c_str(); };
59 ~SLNParseException() throw(){};
60
61 private:
62 std::string _msg;
63 };
64 }
65 #endif
RDKit::SLNParseException::message
const char * message() const
Definition: SLNParse.h:58
RDKit::SLNParseException::SLNParseException
SLNParseException(const std::string &msg)
Definition: SLNParse.h:57
RDKit::SLNParse::finalizeQueryMol
void finalizeQueryMol(ROMol *mol, bool mergeHs)
RDKit::SLNToMol
RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)
RDKit::SLNParseException
Definition: SLNParse.h:54
RDKit::SLNQueryToMol
RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::SLNParseException::~SLNParseException
~SLNParseException()
Definition: SLNParse.h:59
RDKit::SLNParseException::SLNParseException
SLNParseException(const char *msg)
Definition: SLNParse.h:56