RDCode: MolSurf.h Source File

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# MolSurf.h

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    00001 //
    00002 //  Copyright (C) 2007 Greg Landrum
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006
    00007 /*! \file MolSurf.h
    00008
    00009   \brief Use MolDescriptors.h in client code.
    00010
    00011 */
    00012 #ifndef __RD_MOLSURF_H__
    00013 #define __RD_MOLSURF_H__
    00014 namespace RDKit{
    00015   class ROMol;
    00016   namespace Descriptors {
    00017     const std::string labuteASAVersion="1.0.2";
    00018
    00019     //! calculates atomic contributions to Labute's Approximate Surface Area
    00020     /*!
    00021       Definition from P. Labute's article in the Journal of the
    00022       Chemical Computing Group and J. Mol. Graph. Mod.  _18_ 464-477
    00023       (2000)
    00024
    00025       \param mol        the molecule of interest
    00026       \param Vi         used to return the explict atom contribs
    00027       \param hContrib   used to return the H contributions (if calculated)
    00028       \param includeHs  (optional) if this is true (the default),
    00029           the contribution of H atoms to the ASA will be included.
    00030       \param force      (optional) calculate the values even if they are cached.
    00031
    00032     */
    00033     double getLabuteAtomContribs(const ROMol &mol,
    00034                                  std::vector<double> &Vi,
    00035                                  double &hContrib,
    00036                                  bool includeHs=true,
    00037                                  bool force=false);
    00038
    00039     //! calculates Labute's Approximate Surface Area (ASA from MOE)
    00040     /*!
    00041       Definition from P. Labute's article in the Journal of the
    00042       Chemical Computing Group and J. Mol. Graph. Mod.  _18_ 464-477
    00043       (2000)
    00044
    00045       \param mol        the molecule of interest
    00046       \param includeHs  (optional) if this is true (the default),
    00047           the contribution of H atoms to the ASA will be included.
    00048       \param force      (optional) calculate the value even if it's cached.
    00049
    00050     */
    00051     double calcLabuteASA(const ROMol &mol,bool includeHs=true,
    00052                          bool force=false);
    00053
    00054   } // end of namespace Descriptors
    00055 } //end of namespace RDKit
    00056
    00057 #endif