MolSurf.h

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//
//  Copyright (C) 2007-2011 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 MolSurf.h
 
  \brief Use MolDescriptors.h in client code.
 
*/
#include <RDGeneral/export.h>
#ifndef __RD_MOLSURF_H__
#define __RD_MOLSURF_H__
#include <string>
 
#include <vector>
 
namespace RDKit {
class ROMol;
namespace Descriptors {
const std::string labuteASAVersion = "1.0.2";
 
//! calculates atomic contributions to Labute's Approximate Surface Area
/*!
  Definition from P. Labute's article in the Journal of the
  Chemical Computing Group and J. Mol. Graph. Mod.  _18_ 464-477
  (2000)
 
  \param mol        the molecule of interest
  \param Vi         used to return the explicit atom contribs
  \param hContrib   used to return the H contributions (if calculated)
  \param includeHs  (optional) if this is true (the default),
      the contribution of H atoms to the ASA will be included.
  \param force      (optional) calculate the values even if they are cached.
 
  \return the sum of the atomic contributions
 
*/
RDKIT_DESCRIPTORS_EXPORT double getLabuteAtomContribs(const ROMol &mol,
                                                      std::vector<double> &Vi,
                                                      double &hContrib,
                                                      bool includeHs = true,
                                                      bool force = false);
 
//! calculates Labute's Approximate Surface Area (ASA from MOE)
/*!
  Definition from P. Labute's article in the Journal of the
  Chemical Computing Group and J. Mol. Graph. Mod.  _18_ 464-477
  (2000)
 
  \param mol        the molecule of interest
  \param includeHs  (optional) if this is true (the default),
      the contribution of H atoms to the ASA will be included.
  \param force      (optional) calculate the value even if it's cached.
 
*/
RDKIT_DESCRIPTORS_EXPORT double calcLabuteASA(const ROMol &mol,
                                              bool includeHs = true,
                                              bool force = false);
 
const std::string tpsaVersion = "2.0.0";
//! calculates atomic contributions to the TPSA value
/*!
  The TPSA definition is from:
  P. Ertl, B. Rohde, P. Selzer
   Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based
   Contributions and Its Application to the Prediction of Drug Transport
   Properties, J.Med.Chem. 43, 3714-3717, 2000
   By default the calculation does not include contributions from S or P atoms,
   this can be be changed with the includeSandP argument.
 
  \param mol          the molecule of interest
  \param Vi           used to return the atom contribs
  \param force        (optional) calculate the values even if they are cached.
  \param includeSandP (optional) include contributions from S and P atoms
 
  \return the sum of the atomic contributions
 
*/
RDKIT_DESCRIPTORS_EXPORT double getTPSAAtomContribs(const ROMol &mol,
                                                    std::vector<double> &Vi,
                                                    bool force = false,
                                                    bool includeSandP = false);
 
//! calculates the TPSA value for a molecule
/*!
  The TPSA definition is from:
  P. Ertl, B. Rohde, P. Selzer
   Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-based
   Contributions and Its Application to the Prediction of Drug Transport
   Properties, J.Med.Chem. 43, 3714-3717, 2000
   By default the calculation does not include contributions from S or P atoms,
   this can be be changed with the includeSandP argument.
 
  \param mol          the molecule of interest
  \param force        (optional) calculate the value even if it's cached.
  \param includeSandP (optional) include contributions from S and P atoms
 
*/
RDKIT_DESCRIPTORS_EXPORT double calcTPSA(const ROMol &mol, bool force = false,
                                         bool includeSandP = false);
 
RDKIT_DESCRIPTORS_EXPORT std::vector<double> calcSlogP_VSA(
    const ROMol &mol, std::vector<double> *bins = nullptr, bool force = false);
RDKIT_DESCRIPTORS_EXPORT std::vector<double> calcSMR_VSA(
    const ROMol &mol, std::vector<double> *bins = nullptr, bool force = false);
RDKIT_DESCRIPTORS_EXPORT std::vector<double> calcPEOE_VSA(
    const ROMol &mol, std::vector<double> *bins = nullptr, bool force = false);
RDKIT_DESCRIPTORS_EXPORT std::vector<double> calcCustomProp_VSA(
    const ROMol &mol, const std::string &customPropName,
    const std::vector<double> &bins, bool force = false);
 
}  // end of namespace Descriptors
}  // end of namespace RDKit
 
#endif