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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<title>Open Babel: InChIFormat Class Reference</title>
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<h1>InChIFormat Class Reference</h1> </div>
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<!-- doxytag: class="OpenBabel::InChIFormat" --><!-- doxytag: inherits="OpenBabel::OBMoleculeFormat" -->
<p><code>#include <<a class="el" href="inchiformat_8h_source.shtml">inchiformat.h</a>></code></p>
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Inheritance diagram for InChIFormat:<!-- endSectionHeader --></div>
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<p><a href="classOpenBabel_1_1InChIFormat-members.shtml">List of all members.</a></p>
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<tr><td colspan="2"><h2><a name="nested-classes"></a>
Classes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">struct  </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1InChIFormat_1_1InchiLess.shtml">InchiLess</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Compare std::strings with embedded numbers so that. <a href="structOpenBabel_1_1InChIFormat_1_1InchiLess.shtml#_details">More...</a><br/></td></tr>
<tr><td colspan="2"><h2><a name="pub-types"></a>
Public Types</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef std::map< std::string, <br class="typebreak"/>
unsigned > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef std::map< const char <br class="typebreak"/>
*, <a class="el" href="classOpenBabel_1_1OBPlugin.shtml">OBPlugin</a> *, <a class="el" href="structOpenBabel_1_1CharPtrLess.shtml">CharPtrLess</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef <br class="typebreak"/>
PluginMapType::const_iterator </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga8fac85f5497f873a2dd8734b47f0bdc0">PluginIterator</a></td></tr>
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#ab067ea3126693da85fb6a5b158447d01">InChIFormat</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a4a6b8d1611d5d963fc29982cc1ebcbf7">Description</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a1d3a8785a0ad0c85b98fa3406a64d50f">SpecificationURL</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a5a3cd5ffc0d21fe9b95d804c44e7d146">ReadMolecule</a> (<a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> *pOb, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#ad45434cbb82a09b34cca8f5289a9708c">WriteMolecule</a> (<a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> *pOb, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#adfcd8e84805c262d8cbca79a83f9d4cc">SkipObjects</a> (int n, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a9acd362b27e30c19a2c870ca71592723">ReadChemObject</a> (<a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a39c2aaf250dde6e85d05ff9357d8b003">WriteChemObject</a> (<a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const std::type_info & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a54e576034bd51c66256aa6a98f81d644">GetType</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a45db88b29eb37e9dd105bf4032e421d2">TypeID</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a1870e0d80a223ef4e1661be80029dbec">TargetClassDescription</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a0e10219d8aedefa78ef16fc7fded85ec">GetMIMEType</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a94a94537cc5ba96b1876db1b612b91a3">Flags</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a0924b1a442d147fa036bff23a4cf04ef">MakeNewInstance</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#a47a434f63a789f142966304e35aa6952">RegisterFormat</a> (const char *ID, const char *MIME=NULL)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#ae0859fdbf134af95a8231eb32c73b7db">Display</a> (std::string &txt, const char *param, const char *ID=NULL)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBPlugin.shtml">OBPlugin</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga9399e9568ab809d714385f1b237a9335">MakeInstance</a> (const std::vector< std::string > &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga3e0b39e1326de703012f81ac2be7feba">Init</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga753a34173c6750388d33e5294556790f">GetID</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gaabc1385cbe63145ffec6edf1f2c3be98">GetMap</a> () const =0</td></tr>
<tr><td colspan="2"><h2><a name="pub-static-methods"></a>
Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static char </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a97d1cfa009c468bc878673a545531d71">CompareInchi</a> (const string &Inchi1, const string &Inchi2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a8208f66d269035ae0369d87518bd7ec2">InChIErrorMessage</a> (const char ch)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml#a13ca42138fba7c5f3303818316b4b7ee">EditInchi</a> (std::string &inchi, std::string &spec)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a2a5208bfd803385534526eea570bf6b0">ReadChemObjectImpl</a> (<a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv, <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> *)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a9c04a77825af89227b6f83f19909d01d">WriteChemObjectImpl</a> (<a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv, <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> *)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a5800be99903abff0efbad8937f492bc4">DoOutputOptions</a> (<a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> *pOb, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a2881c699e6a370c350ca135f51797839">ReadNameIndex</a> (<a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a> &index, const std::string &datafilename, <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> *pInFormat)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFormat.shtml#aca0c09ee719aba9da34cb281aa0db6a5">FormatFromMIME</a> (const char *MIME)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBPlugin.shtml">OBPlugin</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga295dc7f1b94da710821c562bff3e7c97">GetPlugin</a> (const char *Type, const char *ID)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gaf95953a5793333ba51e978c4a0a00103">ListAsVector</a> (const char *PluginID, const char *param, std::vector< std::string > &vlist)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga9fabfd2513038ae6ac475ac0ff2c73cd">List</a> (const char *PluginID, const char *param=NULL, std::ostream *os=&std::cout)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gaba22c5352d36c7f058299af7ddffb03e">ListAsString</a> (const char *PluginID, const char *param=NULL)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga84fc973fdf4bba5a6b0e2d402077991c">FirstLine</a> (const char *txt)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="group__plugins.shtml#ga8fac85f5497f873a2dd8734b47f0bdc0">PluginIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga1d4d73999ab0518ee471c635bd0a7e87">Begin</a> (const char *PluginID)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="group__plugins.shtml#ga8fac85f5497f873a2dd8734b47f0bdc0">PluginIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga9a330280c1cd2e7119dac87a6fd0b762">End</a> (const char *PluginID)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Routines to handle the -C option for combining data from several OBMols</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a486c6525ca5f6e49f4c9a3905805b9a9">DeferMolOutput</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *pmol, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv, <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> *pF)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#aabcab4054392d585a1e3b2d108aead54">OutputDeferredMols</a> (<a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *pConv)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a0d49a0baf30d9e34b8b32f9d61e3043b">DeleteDeferredMols</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ae40f23c84fd00ee442effa0c543a43c3">MakeCombinedMolecule</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *pFirst, <a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *pSecond)</td></tr>
<tr><td colspan="2"><h2><a name="pro-static-methods"></a>
Static Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gac40457336d7b12bb632b4ac4e8955a3a">PluginMap</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gadfcf9fda27cfbc4301fc94517a4250ef">GetTypeMap</a> (const char *PluginID)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBPlugin.shtml">OBPlugin</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga1e58b1811ec8c1b88254ee46ccef0b78">BaseFindType</a> (<a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a> &Map, const char *ID)</td></tr>
<tr><td colspan="2"><h2><a name="pro-attribs"></a>
Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga1f8d25dafb0bc13814ca451035f67955">_id</a></td></tr>
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<hr/><h2>Member Typedef Documentation</h2>
<a class="anchor" id="ada7e9e6b9a0767b268cc282a91ff4185"></a><!-- doxytag: member="OpenBabel::InChIFormat::NameIndexType" ref="ada7e9e6b9a0767b268cc282a91ff4185" args="" -->
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<td class="memname">typedef std::map<std::string, unsigned> <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a><code> [inherited]</code></td>
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<a class="anchor" id="a0fd3c807ed3341c33070c93b14739bc8"></a><!-- doxytag: member="OpenBabel::InChIFormat::PluginMapType" ref="a0fd3c807ed3341c33070c93b14739bc8" args="" -->
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<td class="memname">typedef std::map<const char*, <a class="el" href="classOpenBabel_1_1OBPlugin.shtml">OBPlugin</a>*, <a class="el" href="structOpenBabel_1_1CharPtrLess.shtml">CharPtrLess</a>> <a class="el" href="classOpenBabel_1_1OBPlugin.shtml#a0fd3c807ed3341c33070c93b14739bc8">PluginMapType</a><code> [inherited]</code></td>
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<hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="ab067ea3126693da85fb6a5b158447d01"></a><!-- doxytag: member="OpenBabel::InChIFormat::InChIFormat" ref="ab067ea3126693da85fb6a5b158447d01" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1InChIFormat.shtml">InChIFormat</a> </td>
<td>(</td>
<td class="paramname"> )</td>
<td><code> [inline]</code></td>
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<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a4a6b8d1611d5d963fc29982cc1ebcbf7"></a><!-- doxytag: member="OpenBabel::InChIFormat::Description" ref="a4a6b8d1611d5d963fc29982cc1ebcbf7" args="()" -->
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<td class="memname">virtual const char* Description </td>
<td>(</td>
<td class="paramname"> )</td>
<td><code> [inline, virtual]</code></td>
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<p>Information on this format. Printed out in response to -Hxxx option where xxx id the id of the format. </p>
<p>Must be provided by each format class. Can include a list of command line Options. These may be used to construction check boxes, radio buttons etc for GUI interface. </p>
<p>Implements <a class="el" href="classOpenBabel_1_1OBFormat.shtml#ab87525f269e7819d8462f450d30d56a7">OBFormat</a>.</p>
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<a class="anchor" id="a1d3a8785a0ad0c85b98fa3406a64d50f"></a><!-- doxytag: member="OpenBabel::InChIFormat::SpecificationURL" ref="a1d3a8785a0ad0c85b98fa3406a64d50f" args="()" -->
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<td class="memname">virtual const char* SpecificationURL </td>
<td>(</td>
<td class="paramname"> )</td>
<td><code> [inline, virtual]</code></td>
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<p>Web address where the format is defined. </p>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a1d3a8785a0ad0c85b98fa3406a64d50f">OBFormat</a>.</p>
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<a class="anchor" id="a5a3cd5ffc0d21fe9b95d804c44e7d146"></a><!-- doxytag: member="OpenBabel::InChIFormat::ReadMolecule" ref="a5a3cd5ffc0d21fe9b95d804c44e7d146" args="(OBBase *pOb, OBConversion *pConv)" -->
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<td class="memname">virtual bool ReadMolecule </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> * </td>
<td class="paramname">, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> * </td>
<td class="paramname"> </td>
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<td></td>
<td>)</td>
<td></td><td><code> [virtual]</code></td>
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<p>The "API" interface Read function. </p>
<p>Reads a single object. Does not make a new object on the heap; can be used with a pointer to an chem object on the heap or the stack. </p>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a1e309febfaef70cc3c8d98afc1540931">OBFormat</a>.</p>
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<a class="anchor" id="ad45434cbb82a09b34cca8f5289a9708c"></a><!-- doxytag: member="OpenBabel::InChIFormat::WriteMolecule" ref="ad45434cbb82a09b34cca8f5289a9708c" args="(OBBase *pOb, OBConversion *pConv)" -->
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<td class="memname">virtual bool WriteMolecule </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> * </td>
<td class="paramname"> </td>
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<td>)</td>
<td></td><td><code> [virtual]</code></td>
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<p>The "API" interface Write function. </p>
<p>Writes a single object Does not delete the object; can be used with a pointer to an chem object on the heap or the stack. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>false on error. </dd></dl>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a663171ec9788e2d1621d374848b3888b">OBFormat</a>.</p>
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<a class="anchor" id="adfcd8e84805c262d8cbca79a83f9d4cc"></a><!-- doxytag: member="OpenBabel::InChIFormat::SkipObjects" ref="adfcd8e84805c262d8cbca79a83f9d4cc" args="(int n, OBConversion *pConv)" -->
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<td class="memname">virtual int SkipObjects </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname">, </td>
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<td class="paramname"> </td>
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<td>)</td>
<td></td><td><code> [virtual]</code></td>
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<p>Skip past first n objects in input stream (or current one with n=0) </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>1 on success, -1 on error and 0 if not implemented </dd></dl>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a1f0ee7ba19cc62b53a7ee06fa4f91509">OBFormat</a>.</p>
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<a class="anchor" id="a97d1cfa009c468bc878673a545531d71"></a><!-- doxytag: member="OpenBabel::InChIFormat::CompareInchi" ref="a97d1cfa009c468bc878673a545531d71" args="(const string &Inchi1, const string &Inchi2)" -->
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<td class="memname">static char CompareInchi </td>
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<td class="paramname"> <em>Inchi1</em>, </td>
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<td class="paramtype">const string & </td>
<td class="paramname"> <em>Inchi2</em> </td>
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<td>)</td>
<td></td><td><code> [static]</code></td>
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<a class="anchor" id="a8208f66d269035ae0369d87518bd7ec2"></a><!-- doxytag: member="OpenBabel::InChIFormat::InChIErrorMessage" ref="a8208f66d269035ae0369d87518bd7ec2" args="(const char ch)" -->
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<td class="memname">static string InChIErrorMessage </td>
<td>(</td>
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<td class="paramname"> <em>ch</em> )</td>
<td><code> [static]</code></td>
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<a class="anchor" id="a13ca42138fba7c5f3303818316b4b7ee"></a><!-- doxytag: member="OpenBabel::InChIFormat::EditInchi" ref="a13ca42138fba7c5f3303818316b4b7ee" args="(std::string &inchi, std::string &spec)" -->
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<td class="memname">static bool EditInchi </td>
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<td class="paramtype">std::string & </td>
<td class="paramname"> <em>inchi</em>, </td>
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<td class="paramname"> <em>spec</em> </td>
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<p>Removes layers or truncates InChi, according to </p>
<dl><dt><b>Parameters:</b></dt><dd>
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<tr><td class="paramname">spec</td><td>which can contain any number of:/formula /connect /nostereo /nosp3 /noEZ /nochg /noiso </td></tr>
<tr><td class="paramname">inchi</td><td>The inchi string </td></tr>
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<a class="anchor" id="a2a5208bfd803385534526eea570bf6b0"></a><!-- doxytag: member="OpenBabel::InChIFormat::ReadChemObjectImpl" ref="a2a5208bfd803385534526eea570bf6b0" args="(OBConversion *pConv, OBFormat *)" -->
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<td class="memname">bool ReadChemObjectImpl </td>
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<td class="paramname"> <em>pConv</em>, </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * </td>
<td class="paramname"> <em>pFormat</em> </td>
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<p>Static routine, which can be called from elsewhere. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1XMLMoleculeFormat.shtml#a9acd362b27e30c19a2c870ca71592723">XMLMoleculeFormat::ReadChemObject()</a>.</p>
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<a class="anchor" id="a9c04a77825af89227b6f83f19909d01d"></a><!-- doxytag: member="OpenBabel::InChIFormat::WriteChemObjectImpl" ref="a9c04a77825af89227b6f83f19909d01d" args="(OBConversion *pConv, OBFormat *)" -->
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<td class="paramname"> <em>pFormat</em> </td>
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<p>Static routine, which can be called from elsewhere. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1XMLMoleculeFormat.shtml#a39c2aaf250dde6e85d05ff9357d8b003">XMLMoleculeFormat::WriteChemObject()</a>.</p>
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<td class="memname">virtual bool ReadChemObject </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> * </td>
<td class="paramname"> <em>pConv</em> )</td>
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<p>The "Convert" interface for reading a new molecule. </p>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a6044ced825a2a83b7cfe7c45eea63c99">OBFormat</a>.</p>
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<a class="anchor" id="a39c2aaf250dde6e85d05ff9357d8b003"></a><!-- doxytag: member="OpenBabel::InChIFormat::WriteChemObject" ref="a39c2aaf250dde6e85d05ff9357d8b003" args="(OBConversion *pConv)" -->
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<td class="memname">virtual bool WriteChemObject </td>
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<td class="paramname"> <em>pConv</em> )</td>
<td><code> [inline, virtual, inherited]</code></td>
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<p>The "Convert" interface for writing a new molecule. </p>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a5ea5d9623cd9594549a52e116caecaa2">OBFormat</a>.</p>
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<a class="anchor" id="a5800be99903abff0efbad8937f492bc4"></a><!-- doxytag: member="OpenBabel::InChIFormat::DoOutputOptions" ref="a5800be99903abff0efbad8937f492bc4" args="(OBBase *pOb, OBConversion *pConv)" -->
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<td class="paramname"> <em>pOb</em>, </td>
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<p>Applies output options to molecule. Returns false to terminate output. </p>
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<a class="anchor" id="a486c6525ca5f6e49f4c9a3905805b9a9"></a><!-- doxytag: member="OpenBabel::InChIFormat::DeferMolOutput" ref="a486c6525ca5f6e49f4c9a3905805b9a9" args="(OBMol *pmol, OBConversion *pConv, OBFormat *pF)" -->
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<td class="paramname"> <em>pmol</em>, </td>
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<td class="paramname"> <em>pConv</em>, </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * </td>
<td class="paramname"> <em>pF</em> </td>
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<p>Defer output of a molecule until later, so it can be combined with others </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>Success, or false if no molecule was read.</dd></dl>
<p>Instead of sending molecules for output via AddChemObject(), they are saved in here in <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a> or discarded. By default they are saved only if they are in the first input file. Parts of subsequent molecules, such as chemical structure, coordinates and <a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> can replace the parts in molecules with the same title that have already been stored, subject to a set of rules. After all input files have been read, the stored molecules (possibly now having augmented properties) are sent to the output format.</p>
<p>Is a static function with *this as parameter so that it can be called from other format classes like <a class="el" href="classOpenBabel_1_1XMLMoleculeFormat.shtml" title="Abstract class for XML formats which represent molecules.">XMLMoleculeFormat</a> which are not derived from <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a>. </p>
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<td class="paramname"> <em>pConv</em> )</td>
<td><code> [static, inherited]</code></td>
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<p>Write out all molecules queued with DeferMolOutput. </p>
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<td class="memname">bool DeleteDeferredMols </td>
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<p>Delete the list of queued molecules from DeferMolOutput. </p>
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<a class="anchor" id="ae40f23c84fd00ee442effa0c543a43c3"></a><!-- doxytag: member="OpenBabel::InChIFormat::MakeCombinedMolecule" ref="ae40f23c84fd00ee442effa0c543a43c3" args="(OBMol *pFirst, OBMol *pSecond)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * MakeCombinedMolecule </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td>
<td class="paramname"> <em>pFirst</em>, </td>
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<td class="paramname"> <em>pSecond</em> </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> which combines <code>pFirst</code> and <code>pSecond</code> (i.e.)</dd></dl>
<p>Makes a new <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> on the heap by combining two molecules according to the rule below. If both have <a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> of the same type, or <a class="el" href="classOpenBabel_1_1OBPairData.shtml" title="Used to store arbitrary text attribute/value relationships.">OBPairData</a> with the same attribute, the version from pFirst is used. Returns a pointer to a new <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> which will need deleting by the calling program (probably by being sent to an output format). If the molecules cannot be regarded as being the same structure a NULL pointer is returned and an error message logged.</p>
<p>pFirst and pSecond and the objects they point to are not changed. (const modifiers difficult because class <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> not designed appropriately)</p>
<p>Combining molecules: rules for each of the three parts Title: Use the title of pFirst unless it has none, when use that of pSecond. Warning if neither molecule has a title.</p>
<p>Structure</p>
<ul>
<li>a structure with atoms replaces one with no atoms</li>
<li>a structure with bonds replaces one with no bonds, provided the formula is the same, else an error.</li>
<li>structures with atoms and bonds are compared by InChI; error if not the same.</li>
<li>a structure with 3D coordinates replaces one with 2D coordinates</li>
<li>a structure with 2D coordinates replace one with 0D coordinates</li>
</ul>
<p><a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> <a class="el" href="classOpenBabel_1_1OBPairData.shtml" title="Used to store arbitrary text attribute/value relationships.">OBPairData</a> </p>
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<a class="anchor" id="a2881c699e6a370c350ca135f51797839"></a><!-- doxytag: member="OpenBabel::InChIFormat::ReadNameIndex" ref="a2881c699e6a370c350ca135f51797839" args="(NameIndexType &index, const std::string &datafilename, OBFormat *pInFormat)" -->
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ada7e9e6b9a0767b268cc282a91ff4185">NameIndexType</a> & </td>
<td class="paramname"> <em>index</em>, </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * </td>
<td class="paramname"> <em>pInFormat</em> </td>
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<td>)</td>
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<p>Attempts to read the index file datafilename.obindx successively from the following directories:</p>
<ul>
<li>the current directory</li>
<li>that in the environment variable BABEL_DATADIR or in the macro BABEL_DATADIR if the environment variable is not set</li>
<li>in a subdirectory of the BABEL_DATADIR directory with the version of <a class="el" href="namespaceOpenBabel.shtml" title="Global namespace for all Open Babel code.">OpenBabel</a> as its name An index of type NameIndexType is then constructed. NameIndexType is defined in <a class="el" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol.">obmolecformat.h</a> and may be a std::tr1::unordered_map (a hash_map) or std::map. In any case it is searched by <div class="fragment"><pre class="fragment"> NameIndexType::iterator itr = index.find(molecule_name);
<span class="keywordflow">if</span>(itr!=index.end())
<span class="keywordtype">unsigned</span> pos_in_datafile = itr->second;
</pre></div> pos_in_datafile is used as a parameter in seekg() to read from the datafile</li>
</ul>
<p>If no index is found, it is constructed from the datafile by reading all of it using the format pInFormat, and written to the directory containing the datafile. This means that this function can be used without worrying whether there is an index. It will be slow to execute the first time, but subsequent uses get the speed benefit of indexed access to the datafile.</p>
<p>The serialization and de-serialization of the NameIndexType is entirely in this routine and could possibly be improved. Currently re-hashing is done every time the index is read. </p>
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<a class="anchor" id="a54e576034bd51c66256aa6a98f81d644"></a><!-- doxytag: member="OpenBabel::InChIFormat::GetType" ref="a54e576034bd51c66256aa6a98f81d644" args="()" -->
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<td class="memname">const std::type_info& GetType </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the type of data converted by this format (here, <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>) </dd></dl>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBFormat.shtml#a73f632a573cbbfecf9e00f04c5ce73e9">OBFormat</a>.</p>
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<a class="anchor" id="a45db88b29eb37e9dd105bf4032e421d2"></a><!-- doxytag: member="OpenBabel::InChIFormat::TypeID" ref="a45db88b29eb37e9dd105bf4032e421d2" args="()" -->
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<p>Redefined by each plugin type: "formats", "fingerprints", etc. </p>
<p>Reimplemented from <a class="el" href="group__plugins.shtml#ga45dfda1fb13d3c26ab7f8f7631e3351c">OBPlugin</a>.</p>
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<a class="anchor" id="a1870e0d80a223ef4e1661be80029dbec"></a><!-- doxytag: member="OpenBabel::InChIFormat::TargetClassDescription" ref="a1870e0d80a223ef4e1661be80029dbec" args="()" -->
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<td class="memname">const char * TargetClassDescription </td>
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<p>A decription of the chemical object converted by this format. </p>
<p>If not provided, the object type used by the default format is used (usually <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>). </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a1717ba1ed3f8131d7a0f3b0d6031f5af">OBConversion::ReportNumberConverted()</a>.</p>
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<a class="anchor" id="a0e10219d8aedefa78ef16fc7fded85ec"></a><!-- doxytag: member="OpenBabel::InChIFormat::GetMIMEType" ref="a0e10219d8aedefa78ef16fc7fded85ec" args="()" -->
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<td class="memname">virtual const char* GetMIMEType </td>
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<p>Chemical MIME type associated with this file type (if any) </p>
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<a class="anchor" id="a94a94537cc5ba96b1876db1b612b91a3"></a><!-- doxytag: member="OpenBabel::InChIFormat::Flags" ref="a94a94537cc5ba96b1876db1b612b91a3" args="()" -->
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<td class="memname">virtual unsigned int Flags </td>
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<td><code> [inline, virtual, inherited]</code></td>
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<p>Decribes the capabilities of the format (Read only etc.) </p>
<p>Currently, can be a bitwise OR of any of the following NOTREADABLE READONEONLY NOTWRITABLE WRITEONEONLY DEFAULTFORMAT READBINARY WRITEBINARY READXML </p>
<p>Reimplemented in <a class="el" href="classOpenBabel_1_1InChICompareFormat.shtml#a94a94537cc5ba96b1876db1b612b91a3">InChICompareFormat</a>.</p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a342df96ba3cd8751e19758939dbef2f5">OBConversion::AddChemObject()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a95c512f009bf277d9d6299d9f5d0c13d">OBConversion::Convert()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a9d12b0f7f38951d2d1065fc7ddae4229">OBConversion::FullConvert()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#af0bee894a9ed7ca61637452dc2e264f2">OBConversion::GetNextFormat()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a3222302075fbfcfe842ebd0b984a4406">OBConversion::InstallStreamFilter()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a23aaa3e3be1f55323cd956b53f6b0417">OBConversion::OpenAndSetFormat()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a2a5208bfd803385534526eea570bf6b0">OBMoleculeFormat::ReadChemObjectImpl()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a76d7d1bf8e0c05c19d5b5e991fd0ba2f">OBConversion::ReadFile()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a507df3dbfec4b9201387e70ef71fe8de">OBConversion::SetInFormat()</a>, <a class="el" href="classOpenBabel_1_1OBConversion.shtml#ae5b218e7427f7806d69356986e296160">OBConversion::SetOutFormat()</a>, and <a class="el" href="classOpenBabel_1_1OBConversion.shtml#ad17f0a96643dec6840eda76c07a54698">OBConversion::WriteFile()</a>.</p>
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<a class="anchor" id="a0924b1a442d147fa036bff23a4cf04ef"></a><!-- doxytag: member="OpenBabel::InChIFormat::MakeNewInstance" ref="a0924b1a442d147fa036bff23a4cf04ef" args="()" -->
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<td class="memname">virtual <a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a>* MakeNewInstance </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>a pointer to a new instance of the format, or NULL if fails. Normally a single global instance is used but this may cause problems if there are member variables and the format is used in more than one place in the program. </dd></dl>
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<a class="anchor" id="a47a434f63a789f142966304e35aa6952"></a><!-- doxytag: member="OpenBabel::InChIFormat::RegisterFormat" ref="a47a434f63a789f142966304e35aa6952" args="(const char *ID, const char *MIME=NULL)" -->
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<td class="memname">int RegisterFormat </td>
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<td class="paramtype">const char * </td>
<td class="paramname"> <em>ID</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const char * </td>
<td class="paramname"> <em>MIME</em> = <code>NULL</code> </td>
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<td>)</td>
<td></td><td><code> [inherited]</code></td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a20a0d20f46d3b003d99d1f5822c2037d">OBConversion::RegisterFormat()</a>.</p>
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<td class="paramtype">std::string & </td>
<td class="paramname"> <em>txt</em>, </td>
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<td></td>
<td class="paramtype">const char * </td>
<td class="paramname"> <em>param</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const char * </td>
<td class="paramname"> <em>ID</em> = <code>NULL</code> </td>
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<td>)</td>
<td></td><td><code> [virtual, inherited]</code></td>
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<p>Provides a description in txt of the format specified by itr. If param starts with "in", read", "out" or "write" only the appropriate formats are output. The others return false. If param contains "verbose", the whole description is output. </p>
<p>Reimplemented from <a class="el" href="group__plugins.shtml#gae0859fdbf134af95a8231eb32c73b7db">OBPlugin</a>.</p>
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<a class="anchor" id="aca0c09ee719aba9da34cb281aa0db6a5"></a><!-- doxytag: member="OpenBabel::InChIFormat::FormatFromMIME" ref="aca0c09ee719aba9da34cb281aa0db6a5" args="(const char *MIME)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBFormat.shtml">OBFormat</a> * FormatFromMIME </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"> <em>MIME</em> )</td>
<td><code> [static, inherited]</code></td>
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<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="inchiformat_8h_source.shtml">inchiformat.h</a></li>
</ul>
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<p>This file is part of the documentation for <a href="http://openbabel.org/wiki/">Open Babel</a>, version 2.3.</p>
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Generated on Fri Oct 22 2010 14:36:04 by <a href="http://www.doxygen.org/"><img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.7.2.
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