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/********************************************************************** |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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Some portions Copyright (C) 2004 by Chris Morley |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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//Contains SMIFormat and FIXFormat classes |
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|
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#ifndef OB_SMILESFORMAT_HPP |
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#define OB_SMILESFORMAT_HPP |
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|
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#include "mol.hpp" |
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#include "obconversion.hpp" |
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#include "obmolecformat.hpp" |
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|
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using namespace std; |
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|
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namespace OpenBabel |
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{ |
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class SMIFormat : public OBMoleculeFormat |
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{ |
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public: |
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//Register this format type ID |
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SMIFormat() |
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{ |
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OBConversion::RegisterFormat("smi",this, "chemical/x-daylight-smiles"); |
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OBConversion::RegisterOptionParam("n", this); |
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OBConversion::RegisterOptionParam("t", this); |
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} |
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|
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virtual const char* GetMIMEType() |
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{ return "chemical/x-daylight-smiles"; }; |
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|
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//////////////////////////////////////////////////// |
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/// The "API" interface functions |
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virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); |
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virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); |
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|
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/////////////////////////////////////////////////////// |
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|
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virtual const char* Description() |
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{ |
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return |
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"SMILES format\n \ |
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A linear text format which can describe the connectivity\n \ |
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and chirality of a molecule\n \ |
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Write Options e.g. -xt\n \ |
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-n no molecule name\n \ |
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-t molecule name only\n \ |
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-r radicals lower case eg ethyl is Cc\n\n"; |
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}; |
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|
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virtual const char* SpecificationURL() |
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{return "http://www.daylight.com/dayhtml/smiles/";}; //optional |
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|
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virtual int SkipObjects(int n, OBConversion* pConv) |
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{ |
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if(n==0) return 1; //already points after current line |
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string temp; |
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istream& ifs = *pConv->GetInStream(); |
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int i; |
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for(i=0;i<n && ifs.good();i++) |
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getline(ifs, temp); |
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return ifs.good() ? 1 : -1; |
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}; |
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}; |
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|
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} |
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|
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#endif |
