Chirality.h

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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