SLNParse.h
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//
// Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
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// Created by Greg Landrum, September 2006
//
#include <RDGeneral/export.h>
#ifndef __RD_SLNPARSE_H__
#define __RD_SLNPARSE_H__
#include <string>
#include <exception>
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(const std::string &msg) : _msg(msg){};
const char *message() const { return _msg.c_str(); };
~SLNParseException() throw(){};
private:
std::string _msg;
};
} // namespace RDKit
#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