PharmacophoreFunctions.hpp

Go to the documentation of this file.

/* 
 * PharmacophoreFunctions.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation; either
 * version 2 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
#define CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class AtomContainer;
    }
 
    namespace Pharm
    {
 
        class Pharmacophore;
        class FeatureMapping;
        class FeatureContainer;
 
        CDPL_PHARM_API void generateInteractionPharmacophore(Pharmacophore& pharm, const FeatureMapping& iactions, bool append = false);
 
        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);
 
        CDPL_PHARM_API void createExclusionVolumes(Pharmacophore& pharm, const FeatureContainer& cntnr,
                                                   double tol = 0.0, double min_dist = 0.0, bool rel_dist = true, bool append = true);
 
        CDPL_PHARM_API bool removeExclusionVolumesWithClashes(Pharmacophore& pharm, const Chem::AtomContainer& cntnr,
                                                              const Chem::Atom3DCoordinatesFunction& coords_func, double vdw_scaling_fact = 1.0);
 
        CDPL_PHARM_API bool resizeExclusionVolumesWithClashes(Pharmacophore& pharm, const Chem::AtomContainer& cntnr,
                                                              const Chem::Atom3DCoordinatesFunction& coords_func, double vdw_scaling_fact = 1.0);
 
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP