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<div class="title">mol.h File Reference</div> </div>
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<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <math.h></code><br/>
<code>#include <float.h></code><br/>
<code>#include <vector></code><br/>
<code>#include <string></code><br/>
<code>#include <map></code><br/>
<code>#include <<a class="el" href="atom_8h_source.shtml">openbabel/atom.h</a>></code><br/>
<code>#include <<a class="el" href="bond_8h_source.shtml">openbabel/bond.h</a>></code><br/>
<code>#include <<a class="el" href="base_8h_source.shtml">openbabel/base.h</a>></code><br/>
<code>#include <<a class="el" href="data_8h_source.shtml">openbabel/data.h</a>></code><br/>
<code>#include <<a class="el" href="chains_8h_source.shtml">openbabel/chains.h</a>></code><br/>
<code>#include <<a class="el" href="vector3_8h_source.shtml">openbabel/math/vector3.h</a>></code><br/>
<code>#include <<a class="el" href="bitvec_8h_source.shtml">openbabel/bitvec.h</a>></code><br/>
<code>#include <<a class="el" href="residue_8h_source.shtml">openbabel/residue.h</a>></code><br/>
<code>#include <<a class="el" href="ring_8h_source.shtml">openbabel/ring.h</a>></code><br/>
<code>#include <<a class="el" href="generic_8h_source.shtml">openbabel/generic.h</a>></code><br/>
<code>#include <<a class="el" href="typer_8h_source.shtml">openbabel/typer.h</a>></code><br/>
<code>#include <<a class="el" href="oberror_8h_source.shtml">openbabel/oberror.h</a>></code><br/>
<code>#include <<a class="el" href="obiter_8h_source.shtml">openbabel/obiter.h</a>></code><br/>
<code>#include <<a class="el" href="internalcoord_8h_source.shtml">openbabel/internalcoord.h</a>></code><br/>
</div><div class="textblock"><div class="dynheader">
This graph shows which files directly or indirectly include this file:</div>
<div class="dyncontent">
<div class="center"><img src="mol_8h__dep__incl.png" border="0" usemap="#mol_8hdep" alt=""/></div>
<map name="mol_8hdep" id="mol_8hdep">
<area shape="rect" id="node3" href="alias_8h.shtml" title="OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")" alt="" coords="1235,83,1296,112"/><area shape="rect" id="node7" href="generic_8cpp.shtml" title="Handle OBGenericData classes. Custom data for atoms, bonds, etc." alt="" coords="1413,160,1512,189"/><area shape="rect" id="node9" href="depict_8cpp.shtml" title="2D depiction of molecules using OBPainter." alt="" coords="1536,160,1629,189"/><area shape="rect" id="node11" href="builder_8h.shtml" title="Class to build 3D structures." alt="" coords="216,83,293,112"/><area shape="rect" id="node14" href="atom_8cpp.shtml" title="Handle OBAtom class." alt="" coords="5,160,91,189"/><area shape="rect" id="node16" href="builder_8cpp.shtml" title="Handle OBBuilder class." alt="" coords="115,160,208,189"/><area shape="rect" id="node18" href="mol_8cpp.shtml" title="Handle molecules. Implementation of OBMol." alt="" coords="232,160,307,189"/><area shape="rect" id="node20" href="conformersearch_8h.shtml" title="Conformer searching using genetic algorithm." alt="" coords="381,160,528,189"/><area shape="rect" id="node24" href="forcefield_8h.shtml" title="Handle forcefields." alt="" coords="691,160,787,189"/><area shape="rect" id="node27" href="forcefield_8cpp.shtml" title="Handle OBForceField class." alt="" coords="463,237,575,267"/><area shape="rect" id="node29" href="grid_8h.shtml" title="Handle grids of values." alt="" coords="832,83,891,112"/><area shape="rect" id="node32" href="grid_8cpp.shtml" title="Handle grids of values." alt="" coords="811,160,885,189"/><area shape="rect" id="node34" href="griddata_8cpp.shtml" title="OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules..." alt="" coords="909,160,1013,189"/><area shape="rect" id="node36" href="groupcontrib_8h.shtml" title="Handle group contribution algorithms." alt="" coords="1037,160,1155,189"/><area shape="rect" id="node38" href="isomorphism_8h.shtml" title="OBIsomorphismMapper class for finding isomorphisms." alt="" coords="589,83,707,112"/><area shape="rect" id="node40" href="align_8h.shtml" title="Perform a least-squares alignment of two molecules or two vectors of vector3 objects." alt="" coords="603,160,667,189"/><area shape="rect" id="node43" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol." alt="" coords="1421,83,1557,112"/><area shape="rect" id="node45" href="xml_8h.shtml" title="Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat." alt="" coords="1653,160,1712,189"/><area shape="rect" id="node47" href="optransform_8h.shtml" title="Operations to change molecules using a datafile of chemical transformations OBChemTsfm." alt="" coords="1632,83,1747,112"/><area shape="rect" id="node49" href="parsmart_8h.shtml" title="Daylight SMARTS parser." alt="" coords="1067,83,1160,112"/><area shape="rect" id="node53" href="parsmart_8cpp.shtml" title="Implementation of Daylight SMARTS parser." alt="" coords="1280,160,1389,189"/><area shape="rect" id="node55" href="pointgroup_8h.shtml" title="Brute-force point group detection." alt="" coords="1771,83,1875,112"/><area shape="rect" id="node57" href="pointgroup_8cpp.shtml" title="Brute-force point group detection." alt="" coords="1807,160,1927,189"/><area shape="rect" id="node59" href="query_8h.shtml" title="OBQuery, OBQueryAtom & OBQueryBond classes." alt="" coords="1949,83,2019,112"/><area shape="rect" id="node61" href="reaction_8h.shtml" title="Handle chemical reactions (i.e., lists of reagents and products)." alt="" coords="2043,83,2133,112"/><area shape="rect" id="node63" href="rotamer_8h.shtml" title="Handle rotamer list data." alt="" coords="368,83,456,112"/><area shape="rect" id="node69" href="spectrophore_8h.shtml" title="Class to compute Spectrophores&tm;." alt="" coords="2157,83,2280,112"/><area shape="rect" id="node74" href="bond_8cpp.shtml" title="Handle OBBond class." alt="" coords="2304,83,2387,112"/><area shape="rect" id="node76" href="bondtyper_8cpp.shtml" title="Bond typer to perceive connectivity and bond orders/types." alt="" coords="2411,83,2528,112"/><area shape="rect" id="node79" href="canon_8cpp.shtml" title="Canonical numbering of SMILES, molecules and fragments." alt="" coords="2552,83,2643,112"/><area shape="rect" id="node81" href="chains_8cpp.shtml" title="Parse for macromolecule chains and residues." alt="" coords="2667,83,2757,112"/><area shape="rect" id="node83" href="chargemodel_8cpp.shtml" title="Base class for molecular partial charge models." alt="" coords="2781,83,2917,112"/><area shape="rect" id="node85" href="chiral_8cpp.shtml" title="Detect chiral atoms and molecules." alt="" coords="2941,83,3027,112"/><area shape="rect" id="node87" href="data_8cpp.shtml" title="Global data and resource file parsers." alt="" coords="3051,83,3131,112"/><area shape="rect" id="node91" href="graphsym_8cpp.shtml" title="Handle and perceive graph symmtery for canonical numbering." alt="" coords="3155,83,3269,112"/><area shape="rect" id="node95" href="kekulize_8cpp.shtml" title="Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds())." alt="" coords="3293,83,3397,112"/><area shape="rect" id="node97" href="mcdlutil_8cpp.shtml" title="2D molecule coordinate generation." alt="" coords="3421,83,3523,112"/><area shape="rect" id="node100" href="molchrg_8cpp.shtml" title="Assign Gasteiger partial charges." alt="" coords="3547,83,3648,112"/><area shape="rect" id="node102" href="obiter_8cpp.shtml" title="STL-style iterators for Open Babel." alt="" coords="3672,83,3760,112"/><area shape="rect" id="node104" href="obutil_8cpp.shtml" title="Various utility methods." alt="" coords="3784,83,3869,112"/><area shape="rect" id="node107" href="patty_8cpp.shtml" title="Programmable atom typer." alt="" coords="3893,83,3979,112"/><area shape="rect" id="node109" href="phmodel_8cpp.shtml" title="Read pH rules and assign charges." alt="" coords="4003,83,4109,112"/><area shape="rect" id="node112" href="ring_8cpp.shtml" title="Deal with rings, find smallest set of smallest rings (SSSR)." alt="" coords="4133,83,4208,112"/><area shape="rect" id="node114" href="rotor_8cpp.shtml" title="Rotate dihedral angles according to rotor rules." alt="" coords="4232,83,4315,112"/><area shape="rect" id="node116" href="transform_8cpp.shtml" title="Perform command-line requested transformations for OBMol and SMARTS filtering." alt="" coords="4339,83,4453,112"/><area shape="rect" id="node118" href="typer_8cpp.shtml" title="Open Babel atom and aromaticity typer." alt="" coords="4477,83,4563,112"/><area shape="rect" id="node121" href="RDKitConv_8h.shtml" title="Allow conversion from OBMol to RDKit RWMol." alt="" coords="4587,83,4693,112"/><area shape="rect" id="node5" href="alias_8cpp.shtml" title="OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")" alt="" coords="1179,160,1256,189"/><area shape="rect" id="node22" href="conformersearch_8cpp.shtml" title="Conformer searching using genetic algorithm." alt="" coords="599,237,761,267"/></map>
</div>
</div>
<p><a href="mol_8h_source.shtml">Go to the source code of this file.</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">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Molecule Class. <a href="classOpenBabel_1_1OBMol.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">struct  </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1detail_1_1max__value.shtml">max_value< T, size ></a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">a C++ template to return the maximum value of a type (e.g., int) <a href="structOpenBabel_1_1detail_1_1max__value.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">struct  </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1detail_1_1max__value_3_01T_00_010_01_4.shtml">max_value< T, 0 ></a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">a C++ template to return the maximum value of a type (e.g., int) <a href="structOpenBabel_1_1detail_1_1max__value_3_01T_00_010_01_4.shtml#details">More...</a><br/></td></tr>
<tr><td colspan="2"><h2><a name="namespaces"></a>
Namespaces</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel_1_1detail.shtml">OpenBabel::detail</a></td></tr>
<tr><td colspan="2"><h2><a name="define-members"></a>
Defines</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a1ab7f39b595f0f69b77c5907c804afc4">OB_SSSR_MOL</a>   (1<<1)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ae9ad3600741ed030f463badacb48cbf9">OB_RINGFLAGS_MOL</a>   (1<<2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a00796165b0d091f4b0987ee2a0ba5609">OB_AROMATIC_MOL</a>   (1<<3)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#abf2d91f3d8e6d4db13029a0130a262a5">OB_ATOMTYPES_MOL</a>   (1<<4)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#abdf1bef91d791e4ec64071377a06e491">OB_CHIRALITY_MOL</a>   (1<<5)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#aade7aaf66074d41ccc89a88fde187ef0">OB_PCHARGE_MOL</a>   (1<<6)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a2609984a86f8eaca60bd0995ab1ff082">OB_HYBRID_MOL</a>   (1<<8)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a220b0e4aac833823ef37f6d10ac7a254">OB_IMPVAL_MOL</a>   (1<<9)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#adb1c838e0460bae3347db0d94b4e63c7">OB_KEKULE_MOL</a>   (1<<10)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#aa9b307d4356f47b80ba6516405bea32e">OB_CLOSURE_MOL</a>   (1<<11)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a488eaf115c8c8e3f8ac24384f80f6f88">OB_H_ADDED_MOL</a>   (1<<12)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#af3ca96a4c05940f8ed8fdc159b93656a">OB_PH_CORRECTED_MOL</a>   (1<<13)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ad34e5e48a2b7f4c149070647189d9d71">OB_AROM_CORRECTED_MOL</a>   (1<<14)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a5aaff7bcb11a37508fe32d17ad57dea0">OB_CHAINS_MOL</a>   (1<<15)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a3168124e0bc8b31e2d4392f1da02fbd7">OB_TCHARGE_MOL</a>   (1<<16)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a8ae8b8d431ee5649e4dad8bbdfd5092d">OB_TSPIN_MOL</a>   (1<<17)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#aaba06b0d4348eedb3f32f764d4c9b9f8">OB_RINGTYPES_MOL</a>   (1<<18)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ad224f71d6aecaa29f7cb32ec475b8d58">OB_PATTERN_STRUCTURE</a>   (1<<19)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ae62d8140a1f27fe185152e8ca29f2255">OB_LSSR_MOL</a>   (1<<20)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ae7cd3ed4ac08cc188ed556c26ff26abe">OB_CURRENT_CONFORMER</a>   -1</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#a6c7cd32e1bac137f05e4a752b4ad10af">BUFF_SIZE</a>   32768</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ac07acfbb082b04f5bea72998c8976b3c">EQ</a>(a, b)   (!strcmp((a), (b)))</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#aff7047a291906910f63dcfc17c88ed12">EQn</a>(a, b, n)   (!strncmp((a), (b), (n)))</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#aa1cf70a99e21bc2032e8867c6cafbb43">SQUARE</a>(x)   ((x)*(x))</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8h.shtml#ae7364e14af885f05220a63486ca6d516">IsUnsatType</a>(x)   (EQ(x,"Car") || EQ(x,"C2") || EQ(x,"Sox") || EQ(x,"Sac") || EQ(x,"Pac") || EQ(x,"So2"))</td></tr>
<tr><td colspan="2"><h2><a name="func-members"></a>
Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a32ba50e0b43cb1dfdf1978d1e72099c5">ThrowError</a> (char *str)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac9aac27fe3b12d7201f8eb7cb95a3c57">ThrowError</a> (std::string &str)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a7145217d4de73e243d2d3888dac404ba">CartesianToInternal</a> (std::vector< OBInternalCoord * > &, OBMol &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae82e7b7b74e5212eada681c15afb77f4">InternalToCartesian</a> (std::vector< OBInternalCoord * > &, OBMol &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac1c62bdae6cf7a9195c470e7d0e29883">NewExtension</a> (string &src, char *ext)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8aa7959b427e1c630f14732c2ad642c8">get_rmat</a> (double *, double *, double *, int)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a7e02cd2874a2a4826c8587da507f62ef">ob_make_rmat</a> (double mat[3][3], double rmat[9])</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a594933a93529376dbae80405cf23afa8">qtrfit</a> (double *r, double *f, int size, double u[3][3])</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a2c5374c2c0b42dee2fd36cd475a3cb1c">superimpose</a> (double *, double *, int)</td></tr>
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Variables</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBElementTable </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1e53ca6bf87ac2f6447c9ef2332c9418">etab</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBTypeTable </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ab8d4d5690031703bcccb95ddbe7ebf0a">ttab</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBIsotopeTable </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a35082995377e56142ee5a9fd351c7a70">isotab</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBAromaticTyper </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a36c0ee580e088fa888f7d96c16e969bd">aromtyper</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBAtomTyper </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a717e026b570e71d0e648d851d34b6482">atomtyper</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBChainsParser </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ab81925dbd111f3bf1733a4cbba547131">chainsparser</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBMessageHandler </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a394eef44b3dd6a9174067715712c2d16">obErrorLog</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">OBResidueData </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a30154f62f3bd1a1b8613a080444e69d7">resdat</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a99dab86ea7c23d635f350a07644c16a6">NoId</a> = detail::max_value<unsigned long>::result</td></tr>
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<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel) </p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="a1ab7f39b595f0f69b77c5907c804afc4"></a><!-- doxytag: member="mol.h::OB_SSSR_MOL" ref="a1ab7f39b595f0f69b77c5907c804afc4" args="" -->
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<td class="memname">#define OB_SSSR_MOL   (1<<1)</td>
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<p>Smallest Set of Smallest Rings (SSSR) done. See OBRing and OBMol::FindSSSR. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aac2c45d000ac10ad770ec5e5eff97f30">OBMol::HasSSSRPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#afa417798ba7c13bf75a7ab04f2803cdb">OBMol::RenumberAtoms()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aba303a094727738eb901cafbecd7c196">OBMol::SetSSSRPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a116f93a9700551794731bf71cd17345a">OBMol::UnsetSSSRPerceived()</a>.</p>
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<a class="anchor" id="ae9ad3600741ed030f463badacb48cbf9"></a><!-- doxytag: member="mol.h::OB_RINGFLAGS_MOL" ref="ae9ad3600741ed030f463badacb48cbf9" args="" -->
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<td class="memname">#define OB_RINGFLAGS_MOL   (1<<2)</td>
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<p>Ring flags have been set: See OBRing::FindRingAtomsAndBonds. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ae58b3f3da59d333ffa0d5b0f005f3526">OBMol::FindRingAtomsAndBonds()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0329d4256b426a4967afa867f415d06b">OBMol::HasRingAtomsAndBondsPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0656401ba8b19bc9b9f2d3e8e833d3aa">OBMol::SetRingAtomsAndBondsPerceived()</a>.</p>
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<a class="anchor" id="a00796165b0d091f4b0987ee2a0ba5609"></a><!-- doxytag: member="mol.h::OB_AROMATIC_MOL" ref="a00796165b0d091f4b0987ee2a0ba5609" args="" -->
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<td class="memname">#define OB_AROMATIC_MOL   (1<<3)</td>
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<p>Aromatic flags have been set for atoms and bonds. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a783c51919c69da3287d51f34b2fa53a0">OBMol::HasAromaticPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac749cfb04173f6f35ef64b1ac1d87178">OBMol::PerceiveBondOrders()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aecd431b2cfaefa64d54c2dc4088551fb">OBMol::SetAromaticPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a88f39becfe74f62c9d0ffedfb4098b77">OBMol::UnsetAromaticPerceived()</a>.</p>
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<a class="anchor" id="abf2d91f3d8e6d4db13029a0130a262a5"></a><!-- doxytag: member="mol.h::OB_ATOMTYPES_MOL" ref="abf2d91f3d8e6d4db13029a0130a262a5" args="" -->
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<td class="memname">#define OB_ATOMTYPES_MOL   (1<<4)</td>
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<p>Atom typing has been performed. See OBAtomTyper. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0ba2ebe76f1b15c48a8f1538efc8f9b4">OBMol::HasAtomTypesPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac749cfb04173f6f35ef64b1ac1d87178">OBMol::PerceiveBondOrders()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa809ea95ee07e61c6dc00ae710d8a749">OBMol::SetAtomTypesPerceived()</a>.</p>
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<a class="anchor" id="abdf1bef91d791e4ec64071377a06e491"></a><!-- doxytag: member="mol.h::OB_CHIRALITY_MOL" ref="abdf1bef91d791e4ec64071377a06e491" args="" -->
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<td class="memname">#define OB_CHIRALITY_MOL   (1<<5)</td>
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<p>Chirality detection has been performed. See OBMol::IsChiral. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a39df67d7e225b9dd721b9b8c7df809ce">OBMol::HasChiralityPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a608e6f965afea1f4f64cb0f499a0cb27">OBMol::SetChiralityPerceived()</a>.</p>
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<a class="anchor" id="aade7aaf66074d41ccc89a88fde187ef0"></a><!-- doxytag: member="mol.h::OB_PCHARGE_MOL" ref="aade7aaf66074d41ccc89a88fde187ef0" args="" -->
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<td class="memname">#define OB_PCHARGE_MOL   (1<<6)</td>
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<p>Partial charges have been set or percieved. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a87c2cd2043f749d5433a98df4ad8277d">OBMol::HasPartialChargesPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a00fd4c76a7513a9c8087d975f5d8a51b">OBMol::SetPartialChargesPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0b8a9f6292b91ec5c4022a487e9d6092">OBMol::UnsetPartialChargesPerceived()</a>.</p>
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<a class="anchor" id="a2609984a86f8eaca60bd0995ab1ff082"></a><!-- doxytag: member="mol.h::OB_HYBRID_MOL" ref="a2609984a86f8eaca60bd0995ab1ff082" args="" -->
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<td class="memname">#define OB_HYBRID_MOL   (1<<8)</td>
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<p>Atom hybridizations have been set. See OBAtomTyper. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a908e2d394d3a47cf821014899344ca37">OBMol::HasHybridizationPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac749cfb04173f6f35ef64b1ac1d87178">OBMol::PerceiveBondOrders()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a4b93b72694e8a9a970eee7f0b65ecf9a">OBMol::SetHybridizationPerceived()</a>.</p>
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<a class="anchor" id="a220b0e4aac833823ef37f6d10ac7a254"></a><!-- doxytag: member="mol.h::OB_IMPVAL_MOL" ref="a220b0e4aac833823ef37f6d10ac7a254" args="" -->
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<td class="memname">#define OB_IMPVAL_MOL   (1<<9)</td>
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<p>Implicit valence has been set. See OBAtomTyper. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a7fe699ef7fee62ca46743d6aa78bdea5">OBMol::HasImplicitValencePerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac749cfb04173f6f35ef64b1ac1d87178">OBMol::PerceiveBondOrders()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9ecfb96410199c294c003f975d870832">OBMol::SetImplicitValencePerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#af673e91c4869ca8c1057f006d4f06dae">OBMol::UnsetImplicitValencePerceived()</a>.</p>
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<a class="anchor" id="adb1c838e0460bae3347db0d94b4e63c7"></a><!-- doxytag: member="mol.h::OB_KEKULE_MOL" ref="adb1c838e0460bae3347db0d94b4e63c7" args="" -->
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<td class="memname">#define OB_KEKULE_MOL   (1<<10)</td>
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<p>Kekule form has been set. See OBMol::Kekulize. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aafddb1ded7f589afbdd56062368602db">OBMol::HasKekulePerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac749cfb04173f6f35ef64b1ac1d87178">OBMol::PerceiveBondOrders()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e298bbe286ab2c5a6f3b086a07b1a2b">OBMol::SetKekulePerceived()</a>.</p>
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<a class="anchor" id="aa9b307d4356f47b80ba6516405bea32e"></a><!-- doxytag: member="mol.h::OB_CLOSURE_MOL" ref="aa9b307d4356f47b80ba6516405bea32e" args="" -->
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<td class="memname">#define OB_CLOSURE_MOL   (1<<11)</td>
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<p>Ring "closure" bonds have been set. See OBBond::IsClosure. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#afb25b05d950ca109bf9c6333b906a9ee">OBMol::HasClosureBondsPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a7900736a9f73a041ab8bade19be84cc9">OBMol::SetClosureBondsPerceived()</a>.</p>
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<a class="anchor" id="a488eaf115c8c8e3f8ac24384f80f6f88"></a><!-- doxytag: member="mol.h::OB_H_ADDED_MOL" ref="a488eaf115c8c8e3f8ac24384f80f6f88" args="" -->
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<td class="memname">#define OB_H_ADDED_MOL   (1<<12)</td>
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<p>Hyrdogen atoms have been added where needed. See OBMol::AddHydrogens. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aefc6e71556f0cd4afdd34e4a99d06025">OBMol::HasHydrogensAdded()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a47b63124c405f9c2ecdb766c6de9c56e">OBMol::SetHydrogensAdded()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac6df023071b8d662aa513a00579f076d">OBMol::UnsetHydrogensAdded()</a>.</p>
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<a class="anchor" id="af3ca96a4c05940f8ed8fdc159b93656a"></a><!-- doxytag: member="mol.h::OB_PH_CORRECTED_MOL" ref="af3ca96a4c05940f8ed8fdc159b93656a" args="" -->
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<td class="memname">#define OB_PH_CORRECTED_MOL   (1<<13)</td>
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<p>pH correction for hydrogen addition has been performed. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#afc44b8ad27a62b9cfc670d4fd29bb52f">OBMol::IsCorrectedForPH()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#af56db37c6a9f7049ed16469ab0a270c2">OBMol::SetCorrectedForPH()</a>.</p>
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<a class="anchor" id="ad34e5e48a2b7f4c149070647189d9d71"></a><!-- doxytag: member="mol.h::OB_AROM_CORRECTED_MOL" ref="ad34e5e48a2b7f4c149070647189d9d71" args="" -->
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<td class="memname">#define OB_AROM_CORRECTED_MOL   (1<<14)</td>
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<p>Aromaticity has been corrected. See OBAtomTyper::CorrectAromaticNitrogens. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab57a4b5dd9752e593e2fdb80f48909d8">OBMol::HasAromaticCorrected()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6438e097839dbc98916fb00a3dc67305">OBMol::SetAromaticCorrected()</a>.</p>
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<a class="anchor" id="a5aaff7bcb11a37508fe32d17ad57dea0"></a><!-- doxytag: member="mol.h::OB_CHAINS_MOL" ref="a5aaff7bcb11a37508fe32d17ad57dea0" args="" -->
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<td class="memname">#define OB_CHAINS_MOL   (1<<15)</td>
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<p>Biomolecular chains and residues have been set. See OBChainsParser. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac31a6af8f2b96fa35170523b6318c459">OBMol::HasChainsPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a537294f8e96a7ec5263a79de7454326e">OBMol::SetChainsPerceived()</a>.</p>
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<a class="anchor" id="a3168124e0bc8b31e2d4392f1da02fbd7"></a><!-- doxytag: member="mol.h::OB_TCHARGE_MOL" ref="a3168124e0bc8b31e2d4392f1da02fbd7" args="" -->
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<td class="memname">#define OB_TCHARGE_MOL   (1<<16)</td>
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<p>Total charge on this molecule has been set. See OBMol::SetTotalCharge. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab78d46b60f04702fa6f450ef6f8dae62">OBMol::GetTotalCharge()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a58b360590ab212860dc26812ce38057d">OBMol::SetTotalCharge()</a>.</p>
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<a class="anchor" id="a8ae8b8d431ee5649e4dad8bbdfd5092d"></a><!-- doxytag: member="mol.h::OB_TSPIN_MOL" ref="a8ae8b8d431ee5649e4dad8bbdfd5092d" args="" -->
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<td class="memname">#define OB_TSPIN_MOL   (1<<17)</td>
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<p>Total spin on this molecule has been set. See OBMol::SetTotalSpinMultiplicity. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa431b859ed26f5a45e6ddc3448da1d1f">OBMol::GetTotalSpinMultiplicity()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a4a45f2c821b749250e070c3594289103">OBMol::HasSpinMultiplicityAssigned()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a2c81eeba803bc59d6c40f97b0e0e17fd">OBMol::SetSpinMultiplicityAssigned()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a537e4f9fec95b76ae84e5e9c8eb7d192">OBMol::SetTotalSpinMultiplicity()</a>.</p>
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<a class="anchor" id="aaba06b0d4348eedb3f32f764d4c9b9f8"></a><!-- doxytag: member="mol.h::OB_RINGTYPES_MOL" ref="aaba06b0d4348eedb3f32f764d4c9b9f8" args="" -->
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<td class="memname">#define OB_RINGTYPES_MOL   (1<<18)</td>
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<p>Ring typing has been performed. See OBRingTyper. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#adfe42a839d62e3d8f31ce3c28dc2e4e0">OBMol::HasRingTypesPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a08b5caf5aa6fc21e7b6fcd44e3d32f58">OBMol::SetRingTypesPerceived()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a7d0001f1af294a0d5676a70e12115b43">OBMol::UnsetRingTypesPerceived()</a>.</p>
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<a class="anchor" id="ad224f71d6aecaa29f7cb32ec475b8d58"></a><!-- doxytag: member="mol.h::OB_PATTERN_STRUCTURE" ref="ad224f71d6aecaa29f7cb32ec475b8d58" args="" -->
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<td class="memname">#define OB_PATTERN_STRUCTURE   (1<<19)</td>
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<p>A pattern, not a complete molecule. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad85ec95d1f909843737b67d70638f3c9">OBMol::AssignSpinMultiplicity()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad12fd937da5f4b0c4562888252fe214b">OBMol::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0f0310aa379033994230e29e206106c7">OBMol::SetIsPatternStructure()</a>.</p>
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<a class="anchor" id="ae62d8140a1f27fe185152e8ca29f2255"></a><!-- doxytag: member="mol.h::OB_LSSR_MOL" ref="ae62d8140a1f27fe185152e8ca29f2255" args="" -->
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<td class="memname">#define OB_LSSR_MOL   (1<<20)</td>
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<p>Largest Set of Smallest Rings (LSSR) done. See OBRing and OBMol::FindLSSR. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3771eaf33a336f55348f80ca857a159f">OBMol::HasLSSRPerceived()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#afa417798ba7c13bf75a7ab04f2803cdb">OBMol::RenumberAtoms()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a4641fea7bd6513949147bb7a53b6a7e1">OBMol::SetLSSRPerceived()</a>.</p>
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<a class="anchor" id="ae7cd3ed4ac08cc188ed556c26ff26abe"></a><!-- doxytag: member="mol.h::OB_CURRENT_CONFORMER" ref="ae7cd3ed4ac08cc188ed556c26ff26abe" args="" -->
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<td class="memname">#define OB_CURRENT_CONFORMER   -1</td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a7a6cf5e812be471e72ecac3ee5d0bc46">OBMol::Rotate()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#adad8d93db1fadf354b6f51687335fcb9">OBMol::Translate()</a>.</p>
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<a class="anchor" id="a6c7cd32e1bac137f05e4a752b4ad10af"></a><!-- doxytag: member="mol.h::BUFF_SIZE" ref="a6c7cd32e1bac137f05e4a752b4ad10af" args="" -->
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<td class="memname">#define BUFF_SIZE   32768</td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1patty.shtml#a55dcef5a39d6765d545e79cff377d332">patty::assign_rules()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a7e253a1997cddeb4fd5eaa79e6e42610">OBForceField::ConjugateGradientsInitialize()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aef9f033a26aaedb027c2a99de04a9646">OBForceField::ConjugateGradientsTakeNSteps()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a7b4196fee783bef9070d3d50ba91ff84">OBForceField::DistanceGeometry()</a>, <a class="el" href="classOpenBabel_1_1OBElementTable.shtml#a4f3c95b233fb0842946292b984acf1a3">OBElementTable::GetAtomicNum()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBGlobalDataBase.shtml#a1e3b6d38df0786ccf7f938d60e386aae">OBGlobalDataBase::Init()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#afe0a7e760f4908db34dfb69dc65d3bba">OBBuilder::LoadFragments()</a>, <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBAromaticTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ae59fef8af62e52629bf2576e34a26801">OBRotorRules::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a95220f9d1cc8cb66548a504c451094c0">OBForceField::PrintFormalCharges()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a12dc30d677cadcf672458a5b60460559">OBForceField::PrintPartialCharges()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a5aade506ba2985dc08c1368c01f45b63">OBForceField::PrintTypes()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ad022f259b6d08561e0c609fdc8484a6a">OBForceField::PrintVelocities()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a3511ce0631f467170ac6d5a9c6d5edde">OBForceField::RandomRotorSearchInitialize()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ad3435f0ac74b1fad83681bb0cb317616">OBForceField::RandomRotorSearchNextConformer()</a>, <a class="el" href="classOpenBabel_1_1patty.shtml#ad52e9084efab7e27fbe7fe394612ca57">patty::read_rules()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#a85e63dfcf5b43e5ae867815f0398c87e">OBRotorList::Setup()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a6ba7f48a161b7c25d9a8ad661c3c572b">OBForceField::SteepestDescentInitialize()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ab2cea937bb0224112a6f79758a099932">OBForceField::SteepestDescentTakeNSteps()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa64a24788b054b2b29e98e0552ba27f0">OBForceField::SystematicRotorSearchInitialize()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aece2b94728b7f56b953b1fb7e11d0e18">OBForceField::SystematicRotorSearchNextConformer()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a91538863099a02a981364ad66f47f4e8">OBForceField::ValidateConjugateGradients()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a837dd6b4440b4fe77f23976bbdaa64a3">OBForceField::ValidateSteepestDescent()</a>, and <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aabf7fa941ffdd2106f5f82f2afefa33f">OBForceField::WeightedRotorSearch()</a>.</p>
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<a class="anchor" id="ac07acfbb082b04f5bea72998c8976b3c"></a><!-- doxytag: member="mol.h::EQ" ref="ac07acfbb082b04f5bea72998c8976b3c" args="(a, b)" -->
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<td class="memname">#define EQ</td>
<td>(</td>
<td class="paramtype"> </td>
<td class="paramname">a, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"> </td>
<td class="paramname">b </td>
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<td>)</td>
<td></td><td>   (!strcmp((a), (b)))</td>
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<a class="anchor" id="aff7047a291906910f63dcfc17c88ed12"></a><!-- doxytag: member="mol.h::EQn" ref="aff7047a291906910f63dcfc17c88ed12" args="(a, b, n)" -->
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<td class="memname">#define EQn</td>
<td>(</td>
<td class="paramtype"> </td>
<td class="paramname">a, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"> </td>
<td class="paramname">b, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"> </td>
<td class="paramname">n </td>
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<td>)</td>
<td></td><td>   (!strncmp((a), (b), (n)))</td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBAtomTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBAtomTyper::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ae59fef8af62e52629bf2576e34a26801">OBRotorRules::ParseLine()</a>, <a class="el" href="classOpenBabel_1_1OBRingTyper.shtml#ae59fef8af62e52629bf2576e34a26801">OBRingTyper::ParseLine()</a>, and <a class="el" href="classOpenBabel_1_1OBPhModel.shtml#ae59fef8af62e52629bf2576e34a26801">OBPhModel::ParseLine()</a>.</p>
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<a class="anchor" id="aa1cf70a99e21bc2032e8867c6cafbb43"></a><!-- doxytag: member="mol.h::SQUARE" ref="aa1cf70a99e21bc2032e8867c6cafbb43" args="(x)" -->
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<td class="memname">#define SQUARE</td>
<td>(</td>
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<td>   ((x)*(x))</td>
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<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a25d610b9255993505f2dbdd9690d068f">OpenBabel::calc_rms()</a>, <a class="el" href="classOpenBabel_1_1OBRotor.shtml#a1f707fec840e4ec5dc6d3901e680fe5c">OBRotor::CalcBondLength()</a>, <a class="el" href="classOpenBabel_1_1OBRotor.shtml#abe6d75394c35f0cc1722eefd849cfbd4">OBRotor::CalcTorsion()</a>, <a class="el" href="classOpenBabel_1_1matrix3x3.shtml#aeae6ec0ae0d036137c03275be0010878">matrix3x3::FillOrth()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#aae1577c27936bc32d489469f228cc2a0">OBBond::GetLength()</a>, <a class="el" href="namespaceOpenBabel.shtml#a29e21802967a71af8d4f4828d979676b">OpenBabel::MinimumPairRMS()</a>, <a class="el" href="classOpenBabel_1_1OBRotor.shtml#ae1e4ad40e6514cc72c9587245989c9bc">OBRotor::SetRotor()</a>, <a class="el" href="namespaceOpenBabel.shtml#a95b4ba35439691534ac9c74c47a4b688">OpenBabel::SetRotorToAngle()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a501e76993e9deb8ec8ab24c464d4ed3c">OBMol::SetTorsion()</a>, <a class="el" href="classOpenBabel_1_1OBProxGrid.shtml#a396800b8a8f488a60854d5ae69c89658">OBProxGrid::Setup()</a>, and <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a7bc49547f1ea2ebf09864495d324fe67">OBForceField::UpdatePairsSimple()</a>.</p>
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<a class="anchor" id="ae7364e14af885f05220a63486ca6d516"></a><!-- doxytag: member="mol.h::IsUnsatType" ref="ae7364e14af885f05220a63486ca6d516" args="(x)" -->
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<td class="memname">#define IsUnsatType</td>
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<td>   (EQ(x,"Car") || EQ(x,"C2") || EQ(x,"Sox") || EQ(x,"Sac") || EQ(x,"Pac") || EQ(x,"So2"))</td>
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