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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
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<!-- doxytag: class="OpenBabel::OBFingerprint" --><!-- doxytag: inherits="OpenBabel::OBPlugin" -->
<p><code>#include <<a class="el" href="fingerprint_8h_source.shtml">openbabel/fingerprint.h</a>></code></p>
<div class="dynheader">
Inheritance diagram for OBFingerprint:</div>
<div class="dyncontent">
<div class="center"><img src="classOpenBabel_1_1OBFingerprint__inherit__graph.png" border="0" usemap="#OBFingerprint_inherit__map" alt="Inheritance graph"/></div>
<map name="OBFingerprint_inherit__map" id="OBFingerprint_inherit__map">
<area shape="rect" id="node2" href="classOpenBabel_1_1OBPlugin.shtml" title="Base class for all types of dynamic classes discovered at runtime." alt="" coords="21,5,104,35"/></map>
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<p><a href="classOpenBabel_1_1OBFingerprint-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<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"><b>bit_or</b></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Function object to set bits. <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">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a48c2b72feb2607662249c83e85ce665b">FptFlag</a> { <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a48c2b72feb2607662249c83e85ce665baa6c1016f52874254ed7604c44df21cca">FPT_UNIQUEBITS</a> = 1,
<a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a48c2b72feb2607662249c83e85ce665ba9220882080beed735edfcbc3175bc62d">FPT_NOINFO</a> = 2
}</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="group__plugins.shtml#ga0fd3c807ed3341c33070c93b14739bc8">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">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a55f9725c7e338f4d4c2d9f7a7c34f0cb">~OBFingerprint</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a70768d339cbfa0146c7f1cd278e05e19">SetBit</a> (std::vector< unsigned int > &vec, const unsigned int n)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a41fefad793d68714c5a0732b000bd1b2">GetBit</a> (const std::vector< unsigned int > &vec, const unsigned int n)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a9bbe06daca0e9e000492cc6a89d7dabd">Fold</a> (std::vector< unsigned int > &vec, unsigned int nbits)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a462db518c432fa8fab958b8dd32d8a05">GetFingerprint</a> (<a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> *pOb, std::vector< unsigned int > &fp, int nbits=0)=0</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_1OBFingerprint.shtml#a94a94537cc5ba96b1876db1b612b91a3">Flags</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a6948a255af347b37b32ba5c55d6368a4">SetFlags</a> (unsigned int)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a4ffe45da1e2dd403bf6b51364717d2a6">DescribeBits</a> (const std::vector< unsigned int >, bool=true)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#ga4a6b8d1611d5d963fc29982cc1ebcbf7">Description</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="group__plugins.shtml#gae0859fdbf134af95a8231eb32c73b7db">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="group__plugins.shtml#ga0fd3c807ed3341c33070c93b14739bc8">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 double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#af244b13b4b50bb9343f3026d7372e964">Tanimoto</a> (const std::vector< unsigned int > &vec1, const std::vector< unsigned int > &vec2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#ae6df021d906a48593e8f9ed11bd8d128">Tanimoto</a> (const std::vector< unsigned int > &vec1, const unsigned int *p2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#ad9ecfee3be06f4c37ef48506100f6f0c">Getbitsperint</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml">OBFingerprint</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a3f95fb7efe843a55b087edd16fbe4012">FindFingerprint</a> (const char *ID)</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"><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="group__plugins.shtml#ga0fd3c807ed3341c33070c93b14739bc8">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="group__plugins.shtml#ga0fd3c807ed3341c33070c93b14739bc8">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="group__plugins.shtml#ga0fd3c807ed3341c33070c93b14739bc8">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>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>The base class for fingerprints. </p>
<p>These fingerprints are condensed representation of molecules (or other objects) as a list of boolean values (actually bits in a vector<unsigned>) with length of a power of 2. The main motivation is for fast searching of data sources containing large numbers of molecules (up to several million). Open Babel provides some routines which can search text files containing lists of molecules in any format. See the documentation on the class <a class="el" href="classOpenBabel_1_1FastSearch.shtml" title="Class to search fingerprint index files.">FastSearch</a>.</p>
<p>There are descriptions of molecular fingerprints at <br/>
<a href="http://www.daylight.com/dayhtml/doc/theory/theory.finger.html">http://www.daylight.com/dayhtml/doc/theory/theory.finger.html</a>) and <br/>
<a href="http://www.mesaac.com/Fingerprint.htm">http://www.mesaac.com/Fingerprint.htm</a> <br/>
Many methods of preparing fingerprints have been described, but the type supported currently in <a class="el" href="namespaceOpenBabel.shtml" title="Global namespace for all Open Babel code.">OpenBabel</a> has each bit representing a substructure (or other molecular property). If a substructure is present in the molecule, then a particular bit is set to 1. But because the hashing method may also map other substructures to the same bit, a match does not guarantee that a particular substructure is present; there may be false positives. However, with proper design, a large fraction of irrelevant molecules in a data set can be eliminated in a fast search with boolean methods on the fingerprints. It then becomes feasible to make a definitive substructure search by conventional methods on this reduced list even if it is slow.</p>
<p><a class="el" href="namespaceOpenBabel.shtml" title="Global namespace for all Open Babel code.">OpenBabel</a> provides a framework for applying new types of fingerprints without changing any existing code. They are derived from <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> and the source file is just compiled with the rest of <a class="el" href="namespaceOpenBabel.shtml" title="Global namespace for all Open Babel code.">OpenBabel</a>. Alternatively, they can be separately compiled as a DLL or shared library and discovered when <a class="el" href="namespaceOpenBabel.shtml" title="Global namespace for all Open Babel code.">OpenBabel</a> runs.</p>
<p>For more on these specific implementations of fingerprints in Open Babel, please take a look at the developer's wiki: <a href="http://openbabel.org/wiki/Fingerprints">http://openbabel.org/wiki/Fingerprints</a></p>
<p>Fingerprints derived from this abstract base class <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> can be for any object derived from <a class="el" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a> (not just for <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>). Each derived class provides an ID as a string and <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> keeps a map of these to provides a pointer to the class when requested in FindFingerprint.</p>
<h4>-- To define a fingerprint type --</h4>
<p>The classes derived form <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> are required to provide a <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a462db518c432fa8fab958b8dd32d8a05">GetFingerprint()</a> routine and a <a class="el" href="group__plugins.shtml#ga4a6b8d1611d5d963fc29982cc1ebcbf7" title="Required description of a sub-type.">Description()</a> routine </p>
<div class="fragment"><pre class="fragment"> <span class="keyword">class </span>MyFpType : OBFingerprint
{
MyFpType(<span class="keyword">const</span> <span class="keywordtype">char</span>* <span class="keywordtype">id</span>) : OBFingerprint(id){};
<span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBFingerprint.shtml#a462db518c432fa8fab958b8dd32d8a05">GetFingerprint</a>(OBBase* pOb, vector<unsigned int>& fp, <span class="keywordtype">int</span> nbits)
{
<span class="comment">//Convert pOb to the required type, usually OBMol</span>
OBMol* pmol = <span class="keyword">dynamic_cast<</span>OBMol*<span class="keyword">></span>(pOb);
fp.resize(required_number_of_words);
...
use <a class="code" href="classOpenBabel_1_1OBFingerprint.shtml#a70768d339cbfa0146c7f1cd278e05e19" title="Sets the nth bit.">SetBit</a>(fp,n); to <span class="keyword">set</span> the nth bit
<span class="keywordflow">if</span>(nbits)
<a class="code" href="classOpenBabel_1_1OBFingerprint.shtml#a9bbe06daca0e9e000492cc6a89d7dabd" title="Repeatedly ORs the top half with the bottom half until no smaller than nbits.">Fold</a>(fp, nbits);
}
<span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="group__plugins.shtml#ga4a6b8d1611d5d963fc29982cc1ebcbf7" title="Required description of a sub-type.">Description</a>(){ <span class="keywordflow">return</span> <span class="stringliteral">"Some descriptive text"</span>;}
...
};
</pre></div><p>Declare a global instance with the ID you will use in -f options to specify its use. </p>
<div class="fragment"><pre class="fragment"> MyFpType theMyFpType(<span class="stringliteral">"myfpID"</span>);
</pre></div><h4>-- To obtain a fingerprint --</h4>
<div class="fragment"><pre class="fragment"> OBMol mol;
...
vector<unsigned int> fp;
OBFingerprint::GetDefault()->GetFingerprint(&mol, fp); <span class="comment">//gets default size of fingerprint</span>
</pre></div><p> or </p>
<div class="fragment"><pre class="fragment"> vector<unsigned int> fp;
OBFingerPrint* pFP = <a class="code" href="classOpenBabel_1_1OBFingerprint.shtml#a3f95fb7efe843a55b087edd16fbe4012" title="For backward compatibility; a synonym of OBFingerprint::FindType.">OBFingerprint::FindFingerprint</a>(<span class="stringliteral">"myfpID"</span>);
...and maybe...
pFP->GetFingerprint(&mol,fp, 128); <span class="comment">//fold down to 128bits if was originally larger</span>
</pre></div><h4>-- To print a list of available fingerprint types --</h4>
<div class="fragment"><pre class="fragment"> std::string id;
OBFingerPrint* pFPrt=NULL;
<span class="keywordflow">while</span>(OBFingerprint::GetNextFPrt(<span class="keywordtype">id</span>, pFPrt))
{
cout << <span class="keywordtype">id</span> << <span class="stringliteral">" -- "</span> << pFPrt->Description() << endl;
}
</pre></div><p>Fingerprints are handled as vector<unsigned int> so that the number of bits in this vector and their order will be platform and compiler dependent, because of size of int types and endian differences. Use fingerprints (and fastsearch indexes containing them) only for comparing with other fingerprints prepared on the same machine.</p>
<p>The FingerprintFormat class is an output format which displays fingerprints as hexadecimal. When multiple molecules are supplied it will calculate the Tanimoto coefficient from the first molecule to each of the others. It also shows whether the first molecule is a possible substructure to all the others, i.e. whether all the bits set in the fingerprint for the first molecule are set in the fingerprint of the others. To display hexadecimal information when multiple molecules are provided it is necessay to use the -xh option.</p>
<p>To see a list of available format types, type babel -F on the command line. The -xF option of the FingerprintFormat class also provides this output, but due to a quirk in the way the program works, it is necessary to have a valid input molecule for this option to work. </p>
</div><hr/><h2>Member Enumeration Documentation</h2>
<a class="anchor" id="a48c2b72feb2607662249c83e85ce665b"></a><!-- doxytag: member="OpenBabel::OBFingerprint::FptFlag" ref="a48c2b72feb2607662249c83e85ce665b" args="" -->
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<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#a48c2b72feb2607662249c83e85ce665b">FptFlag</a></td>
</tr>
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<div class="memdoc">
<p>Optional flags. </p>
<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="a48c2b72feb2607662249c83e85ce665baa6c1016f52874254ed7604c44df21cca"></a><!-- doxytag: member="FPT_UNIQUEBITS" ref="a48c2b72feb2607662249c83e85ce665baa6c1016f52874254ed7604c44df21cca" args="" -->FPT_UNIQUEBITS</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a48c2b72feb2607662249c83e85ce665ba9220882080beed735edfcbc3175bc62d"></a><!-- doxytag: member="FPT_NOINFO" ref="a48c2b72feb2607662249c83e85ce665ba9220882080beed735edfcbc3175bc62d" args="" -->FPT_NOINFO</em> </td><td>
</td></tr>
</table>
</dd>
</dl>
</div>
</div>
<hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a55f9725c7e338f4d4c2d9f7a7c34f0cb"></a><!-- doxytag: member="OpenBabel::OBFingerprint::~OBFingerprint" ref="a55f9725c7e338f4d4c2d9f7a7c34f0cb" args="()" -->
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<td class="memname">virtual ~<a class="el" href="classOpenBabel_1_1OBFingerprint.shtml">OBFingerprint</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a70768d339cbfa0146c7f1cd278e05e19"></a><!-- doxytag: member="OpenBabel::OBFingerprint::SetBit" ref="a70768d339cbfa0146c7f1cd278e05e19" args="(std::vector< unsigned int > &vec, const unsigned int n)" -->
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<td class="memname">void SetBit </td>
<td>(</td>
<td class="paramtype">std::vector< unsigned int > & </td>
<td class="paramname"><em>vec</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>n</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Sets the nth bit. </p>
</div>
</div>
<a class="anchor" id="a41fefad793d68714c5a0732b000bd1b2"></a><!-- doxytag: member="OpenBabel::OBFingerprint::GetBit" ref="a41fefad793d68714c5a0732b000bd1b2" args="(const std::vector< unsigned int > &vec, const unsigned int n)" -->
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<td class="memname">bool GetBit </td>
<td>(</td>
<td class="paramtype">const std::vector< unsigned int > & </td>
<td class="paramname"><em>vec</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>n</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
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<div class="memdoc">
<p>return true if the nth bit is set; </p>
</div>
</div>
<a class="anchor" id="a9bbe06daca0e9e000492cc6a89d7dabd"></a><!-- doxytag: member="OpenBabel::OBFingerprint::Fold" ref="a9bbe06daca0e9e000492cc6a89d7dabd" args="(std::vector< unsigned int > &vec, unsigned int nbits)" -->
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<td class="memname">void Fold </td>
<td>(</td>
<td class="paramtype">std::vector< unsigned int > & </td>
<td class="paramname"><em>vec</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">unsigned int </td>
<td class="paramname"><em>nbits</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Repeatedly ORs the top half with the bottom half until no smaller than nbits. </p>
</div>
</div>
<a class="anchor" id="a462db518c432fa8fab958b8dd32d8a05"></a><!-- doxytag: member="OpenBabel::OBFingerprint::GetFingerprint" ref="a462db518c432fa8fab958b8dd32d8a05" args="(OBBase *pOb, std::vector< unsigned int > &fp, int nbits=0)=0" -->
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<td class="memname">virtual bool GetFingerprint </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> * </td>
<td class="paramname"><em>pOb</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">std::vector< unsigned int > & </td>
<td class="paramname"><em>fp</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>nbits</em> = <code>0</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>fingerprint in vector, which may be resized, folded to nbits (if nbits!=0) </dd></dl>
</div>
</div>
<a class="anchor" id="a94a94537cc5ba96b1876db1b612b91a3"></a><!-- doxytag: member="OpenBabel::OBFingerprint::Flags" ref="a94a94537cc5ba96b1876db1b612b91a3" args="()" -->
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<td class="memname">virtual unsigned int Flags </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a6948a255af347b37b32ba5c55d6368a4"></a><!-- doxytag: member="OpenBabel::OBFingerprint::SetFlags" ref="a6948a255af347b37b32ba5c55d6368a4" args="(unsigned int)" -->
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<td class="memname">virtual void SetFlags </td>
<td>(</td>
<td class="paramtype">unsigned </td>
<td class="paramname"><em>int</em></td><td>)</td>
<td><code> [inline, virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
</div>
<a class="anchor" id="a4ffe45da1e2dd403bf6b51364717d2a6"></a><!-- doxytag: member="OpenBabel::OBFingerprint::DescribeBits" ref="a4ffe45da1e2dd403bf6b51364717d2a6" args="(const std::vector< unsigned int >, bool=true)" -->
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<td class="memname">virtual std::string DescribeBits </td>
<td>(</td>
<td class="paramtype">const std::vector< unsigned int > </td>
<td class="paramname">, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"> = <code>true</code> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [inline, virtual]</code></td>
</tr>
</table>
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<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>a description of each bit that is set (or unset, if bSet=false) </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.2 </dd></dl>
</div>
</div>
<a class="anchor" id="af244b13b4b50bb9343f3026d7372e964"></a><!-- doxytag: member="OpenBabel::OBFingerprint::Tanimoto" ref="af244b13b4b50bb9343f3026d7372e964" args="(const std::vector< unsigned int > &vec1, const std::vector< unsigned int > &vec2)" -->
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<td class="memname">double Tanimoto </td>
<td>(</td>
<td class="paramtype">const std::vector< unsigned int > & </td>
<td class="paramname"><em>vec1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const std::vector< unsigned int > & </td>
<td class="paramname"><em>vec2</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [static]</code></td>
</tr>
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<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the Tanimoto coefficient between two vectors (vector<unsigned int>& SeekPositions) </dd></dl>
</div>
</div>
<a class="anchor" id="ae6df021d906a48593e8f9ed11bd8d128"></a><!-- doxytag: member="OpenBabel::OBFingerprint::Tanimoto" ref="ae6df021d906a48593e8f9ed11bd8d128" args="(const std::vector< unsigned int > &vec1, const unsigned int *p2)" -->
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<td class="memname">static double Tanimoto </td>
<td>(</td>
<td class="paramtype">const std::vector< unsigned int > & </td>
<td class="paramname"><em>vec1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const unsigned int * </td>
<td class="paramname"><em>p2</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [inline, static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Inline version of <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml#af244b13b4b50bb9343f3026d7372e964">Tanimoto()</a> taking a pointer for the second vector. </p>
<p>If used for two vectors, vec1 and vec2, call as Tanimoto(vec1, &vec2[0]); </p>
</div>
</div>
<a class="anchor" id="ad9ecfee3be06f4c37ef48506100f6f0c"></a><!-- doxytag: member="OpenBabel::OBFingerprint::Getbitsperint" ref="ad9ecfee3be06f4c37ef48506100f6f0c" args="()" -->
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<td class="memname">static unsigned int Getbitsperint </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
</div>
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<a class="anchor" id="a3f95fb7efe843a55b087edd16fbe4012"></a><!-- doxytag: member="OpenBabel::OBFingerprint::FindFingerprint" ref="a3f95fb7efe843a55b087edd16fbe4012" args="(const char *ID)" -->
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<td class="memname">static <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml">OBFingerprint</a>* FindFingerprint </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"><em>ID</em></td><td>)</td>
<td><code> [inline, static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>For backward compatibility; a synonym of OBFingerprint::FindType. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>a pointer to a fingerprint (the default if ID is empty), or NULL if not available </dd></dl>
</div>
</div>
<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="fingerprint_8h_source.shtml">fingerprint.h</a></li>
<li><a class="el" href="fingerprint_8cpp.shtml">fingerprint.cpp</a></li>
</ul>
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