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
1.5.5