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bondtyper.h
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/**********************************************************************
bondtyper.h - Bond typer to perceive connectivity and bond orders/types.
Copyright (C) 2003-2005 by Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#ifndef OB_BONDTYPER_H
#define OB_BONDTYPER_H
#include <openbabel/parsmart.h>
#include <openbabel/data.h>
namespace OpenBabel
{
// class introduction in bondtyper.cpp
// Used for "perceiving" bonds, e.g. in XYZ or QM files with no bond info.
class OBAPI OBBondTyper : public OBGlobalDataBase
{
std::vector<std::pair<OBSmartsPattern*, std::vector<int> > > _fgbonds;
public:
OBBondTyper();
~OBBondTyper();
void ParseLine(const char*);
size_t GetSize() { return _fgbonds.size();}
void AssignFunctionalGroupBonds(OBMol &mol);
};
}
#endif // OB_BONDTYPER_H
OpenBabel::OBBondTyper::GetSize
size_t GetSize()
Definition bondtyper.h:42
OpenBabel::OBBondTyper::ParseLine
void ParseLine(const char *)
Specified by particular table classes (parses an individual data line).
Definition bondtyper.cpp:60
OpenBabel::OBBondTyper::OBBondTyper
OBBondTyper()
Definition bondtyper.cpp:50
OpenBabel::OBGlobalDataBase::OBGlobalDataBase
OBGlobalDataBase()
Constructor.
Definition data.h:60
OpenBabel::OBMol
Molecule Class.
Definition mol.h:121
data.h
Global data and resource file parsers.
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
parsmart.h
Daylight SMARTS parser.