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obfunctions.h
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/**********************************************************************
obfunctions.h - Various global functions
Copyright (C) 2017 by Noel O'Boyle
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_FUNCTIONS_H
#define OB_FUNCTIONS_H
#include <openbabel/atom.h>
namespace OpenBabel
{
OBAPI unsigned int OBBondGetSmallestRingSize(OBBond *bond, unsigned int bound);
OBAPI unsigned int GetTypicalValence(unsigned int element, unsigned int bosum, int charge);
OBAPI void OBAtomAssignTypicalImplicitHydrogens(OBAtom* atom);
} // end namespace OpenBabel
#endif
atom.h
Handle atoms.
OpenBabel::OBAtom
Atom class.
Definition atom.h:72
OpenBabel::OBBond
Bond class.
Definition bond.h:59
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
OpenBabel::OBAtomAssignTypicalImplicitHydrogens
void OBAtomAssignTypicalImplicitHydrogens(OBAtom *atom)
Assign implicit hydrogens to an OBAtom based on typical valences.
Definition obfunctions.cpp:940
OpenBabel::OBBondGetSmallestRingSize
unsigned int OBBondGetSmallestRingSize(OBBond *bond, unsigned int bound)
Return the size of the smallest ring in which a bond appears.
Definition obfunctions.cpp:25
OpenBabel::GetTypicalValence
unsigned int GetTypicalValence(unsigned int element, unsigned int bosum, int charge)
Return the typical valence of an atom of a particular element.
Definition obfunctions.cpp:77