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root/group/trunk/OOPSE-4/src/openbabel/oopseformat.hpp
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Comparing trunk/OOPSE-4/src/openbabel/oopseformat.hpp (file contents):
Revision 2445 by tim, Wed Nov 16 21:22:51 2005 UTC vs.
Revision 2455 by tim, Fri Nov 18 16:38:34 2005 UTC

# Line 47 | Line 47 | class OOPSEFormat : public OBMoleculeFormat (public)
47    };
48  
49    virtual const char* SpecificationURL()
50 <  { return "";}; //optional
50 >  { return "http://www.oopse.org";}; //optional
51  
52    virtual const char* GetMIMEType()
53    { return "chemical/x-in"; };
# Line 64 | Line 64 | class OOPSEFormat : public OBMoleculeFormat (public)
64        bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2);
65        void findAngles(OBMol& mol);
66        OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment);
67 <      void WriteMDFile(vector<OBMol*> mols, vector<int> numMols);
67 >      void WriteMDFile(vector<OBMol*> mols, vector<int> numMols, ostream& os);
68        void WriteINFile(OBMol& mol, ostream& ofs, vector<int>& indices);
69   };
70   }

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