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SLNParse.h
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//
// Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior
// written permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Created by Greg Landrum, September 2006
//
#include <RDGeneral/export.h>
#ifndef __RD_SLNPARSE_H__
#define __RD_SLNPARSE_H__
#include <string>
#include <exception>
#include <utility>
namespace RDKit {
class RWMol;
class ROMol;
namespace SLNParse {
RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs);
void CleanupAfterParse(RWMol *mol);
} // namespace SLNParse
RDKIT_SLNPARSE_EXPORT RWMol *SLNToMol(const std::string &smi,
bool sanitize = true, int debugParse = 0);
RDKIT_SLNPARSE_EXPORT RWMol *SLNQueryToMol(const std::string &smi,
bool mergeHs = true,
int debugParse = 0);
class RDKIT_SLNPARSE_EXPORT SLNParseException : public std::exception {
public:
SLNParseException(const char *msg) : _msg(msg) {}
SLNParseException(std::string msg) : _msg(std::move(msg)) {}
const char *what() const noexcept override { return _msg.c_str(); }
~SLNParseException() noexcept override = default;
private:
std::string _msg;
};
} // namespace RDKit
#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
Definition SLNParse.h:58
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:449
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::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
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)