00001 // 00002 // Copyright (C) 2008 Greg Landrum 00003 // 00004 // @@ All Rights Reserved @@ 00005 // 00006 /*! \file Chirality.h 00007 00008 \brief Not intended for client-code use. 00009 00010 */ 00011 #ifndef _RD_CHIRALITY_20AUG2008_H_ 00012 #define _RD_CHIRALITY_20AUG2008_H_ 00013 #include <RDGeneral/types.h> 00014 00015 /// @cond 00016 namespace RDKit{ 00017 class ROMol; 00018 namespace Chirality { 00019 /*! 00020 \param mol the molecule to be altered 00021 \param ranks used to return the set of ranks. 00022 Should be at least mol.getNumAtoms() long. 00023 00024 <b>Notes:</b> 00025 - All atoms gain a property "_CIPRank" with their overall 00026 CIP ranking. 00027 00028 */ 00029 void assignAtomCIPRanks(const ROMol &mol,INT_VECT &ranks); 00030 } 00031 } 00032 /// @endcond 00033 #endif
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