Chemical Data Processing Library C++ API - Version 1.1.1
PharmacophoreFunctions.hpp
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1 /*
2  * PharmacophoreFunctions.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_PHARM_PHARMACOPHOREFUNCTIONS_HPP
30 #define CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Chem
40  {
41 
42  class AtomContainer;
43  }
44 
45  namespace Pharm
46  {
47 
48  class Pharmacophore;
49  class FeatureMapping;
50  class FeatureContainer;
51 
52  CDPL_PHARM_API void generateInteractionPharmacophore(Pharmacophore& pharm, const FeatureMapping& iactions, bool append = false);
53 
55  const Chem::Atom3DCoordinatesFunction& coords_func,
56  double tol = 0.0, double min_dist = 0.0, bool rel_dist = true, bool append = true);
57 
59  double tol = 0.0, double min_dist = 0.0, bool rel_dist = true, bool append = true);
60 
62  const Chem::Atom3DCoordinatesFunction& coords_func, double vdw_scaling_fact = 1.0);
63 
65  const Chem::Atom3DCoordinatesFunction& coords_func, double vdw_scaling_fact = 1.0);
66 
67  } // namespace Pharm
68 } // namespace CDPL
69 
70 #endif // CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::FeatureMapping
A data type for the storage and lookup of arbitrary feature to feature mappings.
Definition: FeatureMapping.hpp:54
CDPL::Pharm::removeExclusionVolumesWithClashes
CDPL_PHARM_API bool removeExclusionVolumesWithClashes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
CDPL::Pharm::generateInteractionPharmacophore
CDPL_PHARM_API void generateInteractionPharmacophore(Pharmacophore &pharm, const FeatureMapping &iactions, bool append=false)
CDPL::Pharm::resizeExclusionVolumesWithClashes
CDPL_PHARM_API bool resizeExclusionVolumesWithClashes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
CDPL::Pharm::FeatureContainer
FeatureContainer.
Definition: FeatureContainer.hpp:53
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::Pharm::Pharmacophore
Pharmacophore.
Definition: Pharmacophore.hpp:48
CDPL::Chem::Atom3DCoordinatesFunction
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::createExclusionVolumes
CDPL_PHARM_API void createExclusionVolumes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double tol=0.0, double min_dist=0.0, bool rel_dist=true, bool append=true)