Open Babel  3.0
obfunctions.h
Go to the documentation of this file.
1 /**********************************************************************
2 obfunctions.h - Various global functions
3 
4 Copyright (C) 2017 by Noel O'Boyle
5 
6 This file is part of the Open Babel project.
7 For more information, see <http://openbabel.org/>
8 
9 This program is free software; you can redistribute it and/or modify
10 it under the terms of the GNU General Public License as published by
11 the Free Software Foundation version 2 of the License.
12 
13 This program is distributed in the hope that it will be useful, but
14 WITHOUT ANY WARRANTY; without even the implied warranty of
15 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16 General Public License for more details.
17 ***********************************************************************/
18 
19 #ifndef OB_FUNCTIONS_H
20 #define OB_FUNCTIONS_H
21 
22 #include <openbabel/atom.h>
23 
24 namespace OpenBabel
25 {
39  OBAPI unsigned int OBBondGetSmallestRingSize(OBBond *bond, unsigned int bound);
40 
55  OBAPI unsigned int GetTypicalValence(unsigned int element, unsigned int bosum, int charge);
64  OBAPI void OBAtomAssignTypicalImplicitHydrogens(OBAtom* atom);
65 
66 } // end namespace OpenBabel
67 
68 #endif
69 
unsigned int OBBondGetSmallestRingSize(OBBond *bond, unsigned int bound)
Return the size of the smallest ring in which a bond appears.
Definition: obfunctions.cpp:25
void OBAtomAssignTypicalImplicitHydrogens(OBAtom *atom)
Assign implicit hydrogens to an OBAtom based on typical valences.
Definition: obfunctions.cpp:940
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
Handle atoms.
Global namespace for all Open Babel code.
Definition: alias.h:22