RDKit
Open-source cheminformatics and machine learning.
SLNParse.h
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//
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// Copyright (c) 2008, 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
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// written 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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// Created by Greg Landrum, September 2006
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//
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#include <
RDGeneral/export.h
>
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#ifndef __RD_SLNPARSE_H__
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#define __RD_SLNPARSE_H__
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#include <string>
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#include <exception>
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namespace
RDKit
{
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class
RWMol;
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class
ROMol;
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namespace
SLNParse {
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RDKIT_SLNPARSE_EXPORT
void
finalizeQueryMol
(ROMol *mol,
bool
mergeHs);
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void
CleanupAfterParse
(RWMol *mol);
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}
// namespace SLNParse
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RDKIT_SLNPARSE_EXPORT
RWMol *
SLNToMol
(
const
std::string &smi,
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bool
sanitize =
true
,
int
debugParse = 0);
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RDKIT_SLNPARSE_EXPORT
RWMol *
SLNQueryToMol
(
const
std::string &smi,
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bool
mergeHs =
true
,
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int
debugParse = 0);
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class
RDKIT_SLNPARSE_EXPORT
SLNParseException
:
public
std::exception {
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public
:
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SLNParseException
(
const
char
*msg) : _msg(msg){};
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SLNParseException
(
const
std::string &msg) : _msg(msg){};
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const
char
*
message
()
const
{
return
_msg.c_str(); };
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~SLNParseException
() throw(){};
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private
:
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std::string _msg;
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};
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}
// namespace RDKit
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#endif
RDKit::SLNParseException::SLNParseException
SLNParseException(const std::string &msg)
Definition:
SLNParse.h:60
RDKit::SLNParseException::message
const char * message() const
Definition:
SLNParse.h:61
RDKit::SLNParse::CleanupAfterParse
void CleanupAfterParse(RWMol *mol)
RDKit::SLNParseException::~SLNParseException
~SLNParseException()
Definition:
SLNParse.h:62
RDKit
Std stuff.
Definition:
Atom.h:30
RDKit::SLNQueryToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
RDKit::SLNParse::finalizeQueryMol
RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs)
RDKIT_SLNPARSE_EXPORT
#define RDKIT_SLNPARSE_EXPORT
Definition:
export.h:593
RDKit::SLNToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)
RDKit::SLNParseException
Definition:
SLNParse.h:57
RDKit::SLNParseException::SLNParseException
SLNParseException(const char *msg)
Definition:
SLNParse.h:59
export.h
GraphMol
SLNParse
SLNParse.h
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