RDCode: SLNParse.h Source File

# SLNParse.h

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    00001 //
    00002 //  Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
    00003 //  All rights reserved.
    00004 //
    00005 // Redistribution and use in source and binary forms, with or without
    00006 // modification, are permitted provided that the following conditions are
    00007 // met:
    00008 //
    00009 //     * Redistributions of source code must retain the above copyright
    00010 //       notice, this list of conditions and the following disclaimer.
    00011 //     * Redistributions in binary form must reproduce the above
    00012 //       copyright notice, this list of conditions and the following
    00013 //       disclaimer in the documentation and/or other materials provided
    00014 //       with the distribution.
    00015 //     * Neither the name of Novartis Institutes for BioMedical Research Inc.
    00016 //       nor the names of its contributors may be used to endorse or promote
    00017 //       products derived from this software without specific prior
    00018 //       written permission.
    00019 //
    00020 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
    00021 // "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
    00022 // LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
    00023 // A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
    00024 // OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
    00025 // SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
    00026 // LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
    00027 // DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
    00028 // THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
    00029 // (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
    00030 // OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
    00031 //
    00032 // Created by Greg Landrum, September 2006
    00033 //
    00034 #ifndef __RD_SLNPARSE_H__
    00035 #define __RD_SLNPARSE_H__
    00036
    00037 #include <string>
    00038 #include <exception>
    00039
    00040 namespace RDKit{
    00041   class RWMol;
    00042   class ROMol;
    00043
    00044   namespace SLNParse {
    00045     RWMol *finalizeQueryMol(ROMol *mol,bool mergeHs);
    00046   }
    00047
    00048   RWMol *SLNToMol(std::string smi,bool sanitize=true,int debugParse=0);
    00049
    00050   RWMol *SLNQueryToMol(std::string smi,bool mergeHs=true,int debugParse=0);
    00051
    00052   class SLNParseException : public std::exception {
    00053   public:
    00054     SLNParseException(const char *msg) : _msg(msg) {};
    00055     SLNParseException(const std::string msg) : _msg(msg) {};
    00056     const char *message () const { return _msg.c_str(); };
    00057     ~SLNParseException () throw () {};
    00058   private:
    00059     std::string _msg;
    00060   };
    00061
    00062 }
    00063 #endif