Chemical Data Processing Library C++ API - Version 1.1.1
FragmentFunctions.hpp
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1 /*
2  * FragmentFunctions.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_FRAGMENTFUNCTIONS_HPP
30 #define CDPL_CHEM_FRAGMENTFUNCTIONS_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Chem
40  {
41 
42  class Fragment;
43 
50 
58  CDPL_CHEM_API bool makeOrdinaryHydrogenDeplete(Fragment& frag, unsigned int flags);
59 
61 
63  } // namespace Chem
64 } // namespace CDPL
65 
66 #endif // CDPL_CHEM_FRAGMENTFUNCTIONS_HPP
CDPL::Chem::removeAtomsIf
CDPL_CHEM_API void removeAtomsIf(Fragment &frag, const AtomPredicate &pred)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::Fragment
Fragment.
Definition: Fragment.hpp:52
CDPL::Chem::AtomPredicate
std::function< bool(const Chem::Atom &)> AtomPredicate
A generic wrapper class used to store a user-defined atom predicate.
Definition: AtomPredicate.hpp:41
AtomPredicate.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom predicates.
CDPL::Chem::makeHydrogenDeplete
CDPL_CHEM_API bool makeHydrogenDeplete(Fragment &frag)
Removes all explicit hydrogen atoms from the fragment frag.
CDPL::Chem::makeOrdinaryHydrogenDeplete
CDPL_CHEM_API bool makeOrdinaryHydrogenDeplete(Fragment &frag, unsigned int flags)
Removes all explicit ordinary hydrogen atoms from the fragment frag.
CDPL::Chem::removeAtomsIfNot
CDPL_CHEM_API void removeAtomsIfNot(Fragment &frag, const AtomPredicate &pred)
CDPL
The namespace of the Chemical Data Processing Library.