RDCode: SmartsWrite.h Source File

# SmartsWrite.h

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    00001 //
    00002 //  Copyright (C) 2004-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 #ifndef _RD_SMARTSWRITE_H
    00007 #define _RD_SMARTSWRITE_H
    00008
    00009 #include <string>
    00010
    00011 namespace RDKit {
    00012   class QueryAtom;
    00013   class QueryBond;
    00014   namespace SmartsWrite {
    00015     //! returns the SMARTS for a QueryAtom
    00016     std::string GetAtomSmarts(const QueryAtom *qatom);
    00017     //! returns the SMARTS for a QueryBond
    00018     std::string GetBondSmarts(const QueryBond *qbond);
    00019   }
    00020
    00021   class ROMol;
    00022   //! returns the SMARTS for a molecule
    00023   std::string MolToSmarts(ROMol &mol,bool doIsomericSmarts=false);
    00024 };
    00025
    00026 #endif