00001 // 00002 // Copyright (C) 2008 Greg Landrum 00003 // 00004 // @@ All Rights Reserved @@ 00005 // This file is part of the RDKit. 00006 // The contents are covered by the terms of the BSD license 00007 // which is included in the file license.txt, found at the root 00008 // of the RDKit source tree. 00009 // 00010 /*! \file Chirality.h 00011 00012 \brief Not intended for client-code use. 00013 00014 */ 00015 #ifndef _RD_CHIRALITY_20AUG2008_H_ 00016 #define _RD_CHIRALITY_20AUG2008_H_ 00017 #include <RDGeneral/types.h> 00018 00019 /// @cond 00020 namespace RDKit{ 00021 class ROMol; 00022 namespace Chirality { 00023 /*! 00024 \param mol the molecule to be altered 00025 \param ranks used to return the set of ranks. 00026 Should be at least mol.getNumAtoms() long. 00027 00028 <b>Notes:</b> 00029 - All atoms gain a property "_CIPRank" with their overall 00030 CIP ranking. 00031 00032 */ 00033 void assignAtomCIPRanks(const ROMol &mol,INT_VECT &ranks); 00034 } 00035 } 00036 /// @endcond 00037 #endif
1.7.1