RDCode: Chirality.h Source File

# 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