rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.h

//
//  Copyright (C) 2012 Greg Landrum
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//

/*! \file ConnectivityDescriptors.h

  \brief Use MolDescriptors.h in client code.

*/
#ifndef __RD_CONNECTIVITYDESCRIPTORS_H__
#define __RD_CONNECTIVITYDESCRIPTORS_H__

#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>

namespace RDKit {
  class ROMol;
  namespace Descriptors {

    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi0v(const ROMol &mol,bool force=false);
    const std::string chi0vVersion="1.1.0";
    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi1v(const ROMol &mol,bool force=false);
    const std::string chi1vVersion="1.1.0";
    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi2v(const ROMol &mol,bool force=false);    
    const std::string chi2vVersion="1.1.0";
    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi3v(const ROMol &mol,bool force=false);    
    const std::string chi3vVersion="1.1.0";
    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi4v(const ROMol &mol,bool force=false);    
    const std::string chi4vVersion="1.1.0";
    //! From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) 
    /*!
      \param mol           the molecule of interest
      \param n             the order of the connectivity index
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChiNv(const ROMol &mol,unsigned int n,bool force=false);    
    const std::string chiNvVersion="1.1.0";

    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi0n(const ROMol &mol,bool force=false);
    const std::string chi0nVersion="1.1.0";
    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi1n(const ROMol &mol,bool force=false);
    const std::string chi1nVersion="1.1.0";
    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi2n(const ROMol &mol,bool force=false);    
    const std::string chi2nVersion="1.1.0";
    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi3n(const ROMol &mol,bool force=false);    
    const std::string chi3nVersion="1.1.0";
    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChi4n(const ROMol &mol,bool force=false);    
    const std::string chi4nVersion="1.1.0";
    //! Similar to Hall Kier ChiXv, but uses nVal instead of valence
    //!   This makes a big difference after we get out of the first row.
    /*!
      \param mol           the molecule of interest
      \param n             the order of the connectivity index
      \param force         forces the value to be recalculated instead
                           of pulled from the cache
    */
    double calcChiNn(const ROMol &mol,unsigned int n,bool force=false);    
    const std::string chiNnVersion="1.1.0";

    //! calculate the Hall-Kier alpha value for a molecule
    //! From equation (58) of Rev. Comp. Chem. vol 2, 367-422, (1991)
    /*!
      \param mol           the molecule of interest
    */
    double calcHallKierAlpha(const ROMol &mol);
    const std::string hallKierAlphaVersion="1.2.0";

    //! calculate the Hall-Kier kappa1 value for a molecule
    //! From equations (58) and (59) of Rev. Comp. Chem. vol 2, 367-422, (1991)
    /*!
      \param mol           the molecule of interest
    */
    double calcKappa1(const ROMol &mol);
    const std::string kappa1Version="1.1.0";

    //! calculate the Hall-Kier kappa2 value for a molecule
    //! From equations (58) and (60) of Rev. Comp. Chem. vol 2, 367-422, (1991)
    /*!
      \param mol           the molecule of interest
    */
    double calcKappa2(const ROMol &mol);
    const std::string kappa2Version="1.1.0";

    //! calculate the Hall-Kier kappa3 value for a molecule
    //! From equations (58), (61) and (62) of Rev. Comp. Chem. vol 2, 367-422, (1991)
    /*!
      \param mol           the molecule of interest
    */
    double calcKappa3(const ROMol &mol);
    const std::string kappa3Version="1.1.0";

  } // end of namespace Descriptors
}

#endif