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<title>What's New in Version 2.2</title>
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<div class="title">What's New in Version 2.2 </div> </div>
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<div class="textblock"><p>Throughout the API documentation, new classes and methods are indicated with a disclaimer "Since: version 2.2."</p>
<p>Several new classes have been introduced, notably</p>
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<li><a class="el" href="classOpenBabel_1_1OBPlugin.shtml" title="Base class for all types of dynamic classes discovered at runtime.">OBPlugin</a> - Cleaner interface to dynamic plugins, including <a class="el" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a> <a class="el" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a>, <a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a>, and the new <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a> and <a class="el" href="classOpenBabel_1_1OBOp.shtml" title="Operations to modify molecules before output.">OBOp</a>.</li>
<li><a class="el" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> - Handle crystallographic space group symmetry.</li>
<li><a class="el" href="classOpenBabel_1_1AliasData.shtml" title="Indicate atoms as aliases for larger functional groups.">AliasData</a> - Handle atoms which serve as "aliases" for larger fragments for example in drawing programs - "COOH" vs. four atoms for the carboxylic acid. Currently used for MDL 2D files.</li>
<li><a class="el" href="classOpenBabel_1_1OBGridData.shtml" title="Store values for numeric grids such as orbitals or electrostatic potential.">OBGridData</a> - Store and process numeric grid data involved with orbitals or electrostatic potential.</li>
<li><a class="el" href="classOpenBabel_1_1OBBuilder.shtml" title="Class to build 3D structures.">OBBuilder</a> - New class to handle generation of 3D coordinates for SMILES, InChI and other formats.</li>
<li><a class="el" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a> - Revised, improved class, including use of constraints.</li>
<li><a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a> - Installed by default, to facilitate new format development.</li>
<li><a class="el" href="classOpenBabel_1_1OBLocale.shtml" title="Handle the locale for numeric data parsing.">OBLocale</a> - New class to ensure chemical data is read in the "C" numeric locale.</li>
<li><a class="el" href="classOpenBabel_1_1OBPhModel.shtml" title="Corrections for pH used by OBMol::CorrectForPH()">OBPhModel</a> - Now accepts pH-dependent transformations.</li>
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<p>In addition, a wide variety of plugins are available, including MMFF94 and UFF force fields, SMARTS-based descriptors for filtering data sets, compound descriptors such as the Lipinsky Rule of Five, and chemical transformations.</p>
<p>Optional headers include integration with the Boost Graph Library. </p>
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