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<div class="title">Classes Overview </div> </div>
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<div class="textblock"><p>Chemical Storage and Manipulation:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a> - General base class of <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml" title="Residue information.">OBResidue</a>, etc. for storing generic, arbitrary custom data<ul>
<li><a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> - Central molecule class, properties, ...</li>
<li><a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> - Central atom class, properties, coordinates, ...</li>
<li><a class="el" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> - Bond connection between two <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a>, properties, bond orders, ...</li>
<li><a class="el" href="classOpenBabel_1_1OBResidue.shtml" title="Residue information.">OBResidue</a> - Biomolecule residues (amino acids, nucleic acids)</li>
<li><a class="el" href="classOpenBabel_1_1OBReaction.shtml" title="Used to store chemical reactions (i.e., reactants -> products)">OBReaction</a> - Used to store chemical reactions (i.e., reactants -> products)</li>
<li><a class="el" href="classOpenBabel_1_1OBGrid.shtml" title="A base grid class.">OBGrid</a> - A base grid class (e.g., 3D functions like electrostatic potential, evaluated on a grid)</li>
<li><a class="el" href="classOpenBabel_1_1OBText.shtml" title="An object containing just text.">OBText</a> - An object containing just text</li>
</ul>
</li>
<li><a class="el" href="classOpenBabel_1_1OBRing.shtml" title="Stores information on rings in a molecule from SSSR perception.">OBRing</a> - Ring cycle perception, Smallest Set of Smallest Rings (SSSR), Largest Set of Smallest Rings (LSSR)</li>
</ul>
<p>Import / Export:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a> - Conversion between file formats. Interface for import or export</li>
<li><a class="el" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a> - Parent class for file format types for any sort of data</li>
</ul>
<p>Chemical Utilities:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> - Generating molecular fingerprints for databases and similarity searches</li>
<li><a class="el" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a> - Molecular mechanics force fields for energy evaluation, conformational searching, coordinate generation, etc.</li>
<li><a class="el" href="classOpenBabel_1_1OBChemTsfm.shtml" title="SMARTS based structural modification (chemical transformation)">OBChemTsfm</a> - SMARTS based structural modification (chemical transformation)</li>
</ul>
<p>Substructure Searching:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a> - Parsing SMARTS chemical search patterns and matching against <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> objects</li>
<li><a class="el" href="classOpenBabel_1_1OBQuery.shtml" title="A substructure query.">OBQuery</a></li>
<li><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml" title="Atom in an OBQuery.">OBQueryAtom</a></li>
<li><a class="el" href="classOpenBabel_1_1OBQueryBond.shtml" title="Bond in an OBQuery.">OBQueryBond</a></li>
<li><a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a></li>
</ul>
<p>Utility Classes:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> - Efficient bit vector (e.g., for marking visit to atoms)</li>
<li><a class="el" href="classOpenBabel_1_1OBMessageHandler.shtml" title="Handle error messages, warnings, debugging information and the like.">OBMessageHandler</a> - Error and warning handling, filtering, and logging</li>
<li><a class="el" href="classOpenBabel_1_1OBRandom.shtml" title="Random number generator.">OBRandom</a> - Random number generator</li>
<li><a class="el" href="classOpenBabel_1_1OBStopwatch.shtml" title="Stopwatch class used for timing length of execution.">OBStopwatch</a> - Stopwatch class used for timing length of execution</li>
<li><a class="el" href="classOpenBabel_1_1OBSqrtTbl.shtml" title="Square Root lookup table - given a distance squared returns distance.">OBSqrtTbl</a> - Square Root lookup table - given a distance squared returns distance</li>
</ul>
<p>Coordinate Manipulation:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBBuilder.shtml" title="Class to build 3D structures.">OBBuilder</a> - 3D structure generation</li>
<li><a class="el" href="classOpenBabel_1_1OBAlign.shtml" title="Perform a least-squares alignment of two molecules or two vectors of vector3 objects.">OBAlign</a> - Kabsch alignment</li>
<li><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml" title="Used to transform from z-matrix to cartesian coordinates.">OBInternalCoord</a> - Internal coordinates</li>
<li><a class="el" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a> - Conformer searching using genetic algorithm</li>
<li><a class="el" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a> - Class for detecting rotatable bonds</li>
<li><a class="el" href="classOpenBabel_1_1OBRotamerList.shtml" title="Supports a set of rotamer coordinate sets for some number of potentially rotatable bonds...">OBRotamerList</a> - Supports a set of rotamer coordinate sets for some number of potentially rotatable bonds</li>
</ul>
<p>Stereochemistry:</p>
<ul>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml" title="Placeholder for enums & Ref/Refs related functions.">OBStereo</a></li>
<li><a class="el" href="classOpenBabel_1_1OBStereoBase.shtml" title="Base class for all stereochemistry classes.">OBStereoBase</a><ul>
<li><a class="el" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a><ul>
<li><a class="el" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a></li>
</ul>
</li>
<li><a class="el" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml" title="Base class for handling and storing planar stereochemistry with 4 reference atoms.">OBTetraPlanarStereo</a><ul>
<li><a class="el" href="classOpenBabel_1_1OBCisTransStereo.shtml" title="Class for handling and storing cis/trans stereochemistry.">OBCisTransStereo</a></li>
<li><a class="el" href="classOpenBabel_1_1OBSquarePlanarStereo.shtml" title="Class for handling and storing square planar stereochemistry.">OBSquarePlanarStereo</a></li>
</ul>
</li>
</ul>
</li>
<li><a class="el" href="classOpenBabel_1_1OBStereoFacade.shtml" title="Facade to simplify retrieval of OBStereoBase derived objects.">OBStereoFacade</a></li>
</ul>
<p>Arbitrary Data:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> - General base class for arbitrary data types<ul>
<li><a class="el" href="classOpenBabel_1_1OBPairData.shtml" title="Used to store arbitrary text attribute/value relationships.">OBPairData</a> - Arbitrary text key/value data</li>
<li><a class="el" href="classOpenBabel_1_1OBPairTemplate.shtml" title="Used to store arbitrary attribute/value relationsips of any type.">OBPairTemplate</a> - Arbitrary T key/value data</li>
<li><a class="el" href="classOpenBabel_1_1OBUnitCell.shtml" title="Used for storing information about periodic boundary conditions with conversion to/from translation v...">OBUnitCell</a> - Storage and manipulation of crystal structure / reciprocal unit cells</li>
<li><a class="el" href="classOpenBabel_1_1AliasData.shtml" title="Indicate atoms as aliases for larger functional groups.">AliasData</a>, <a class="el" href="classOpenBabel_1_1OBAngleData.shtml" title="Used to hold all angles in a molecule as generic data for OBMol.">OBAngleData</a>, <a class="el" href="classOpenBabel_1_1OBAtomClassData.shtml" title="Handle atom classes in reaction SMILES/SMIRKS.">OBAtomClassData</a>, <a class="el" href="classOpenBabel_1_1OBChiralData.shtml" title="Used to hold chiral inforamtion about the atom as OBGenericData.">OBChiralData</a>, <a class="el" href="classOpenBabel_1_1OBCommentData.shtml" title="Used to store a comment string (can be multiple lines long)">OBCommentData</a>, <a class="el" href="classOpenBabel_1_1OBConformerData.shtml" title="Used to hold data on conformers or geometry optimization steps.">OBConformerData</a>, <a class="el" href="classOpenBabel_1_1OBDOSData.shtml" title="Used to hold density of states information.">OBDOSData</a>, <a class="el" href="classOpenBabel_1_1OBElectronicTransitionData.shtml" title="Used to hold information about electronic transitions.">OBElectronicTransitionData</a>, <a class="el" href="classOpenBabel_1_1OBExternalBondData.shtml" title="Used to store information on external bonds (e.g., in SMILES fragments)">OBExternalBondData</a>, <a class="el" href="classOpenBabel_1_1OBGridData.shtml" title="Store values for numeric grids such as orbitals or electrostatic potential.">OBGridData</a>, <a class="el" href="classOpenBabel_1_1OBMatrixData.shtml" title="Used to hold a 3x3 matrix item (e.g., a quadrupole moment)">OBMatrixData</a>, <a class="el" href="classOpenBabel_1_1OBNasaThermoData.shtml" title="Thermodynamic data in old style NASA polynomial form for OBMol.">OBNasaThermoData</a>, OBOrbitalEnergyData, <a class="el" href="classOpenBabel_1_1OBPairData.shtml" title="Used to store arbitrary text attribute/value relationships.">OBPairData</a>, <a class="el" href="classOpenBabel_1_1OBRateData.shtml" title="Holds rate constant data for OBReaction.">OBRateData</a>, <a class="el" href="classOpenBabel_1_1OBRingData.shtml" title="Used to store the SSSR set (filled in by OBMol::GetSSSR())">OBRingData</a>, <a class="el" href="classOpenBabel_1_1OBRotamerList.shtml" title="Supports a set of rotamer coordinate sets for some number of potentially rotatable bonds...">OBRotamerList</a>, <a class="el" href="classOpenBabel_1_1OBRotationData.shtml" title="Used to hold the rotational constants and symmetry numbers.">OBRotationData</a>, <a class="el" href="classOpenBabel_1_1OBSerialNums.shtml" title="Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule...">OBSerialNums</a>, <a class="el" href="classOpenBabel_1_1OBSetData.shtml" title="Used to store arbitrary attribute/set relationships. Should be used to store a set of OBGenericData b...">OBSetData</a>, <a class="el" href="classOpenBabel_1_1OBStereoBase.shtml" title="Base class for all stereochemistry classes.">OBStereoBase</a>, <a class="el" href="classOpenBabel_1_1OBSymmetryData.shtml" title="Used to hold the point-group and/or space-group symmetry.">OBSymmetryData</a>, <a class="el" href="classOpenBabel_1_1OBTorsionData.shtml" title="Used to hold torsions as generic data for OBMol.">OBTorsionData</a>, <a class="el" href="classOpenBabel_1_1OBUnitCell.shtml" title="Used for storing information about periodic boundary conditions with conversion to/from translation v...">OBUnitCell</a>, <a class="el" href="classOpenBabel_1_1OBVectorData.shtml" title="Used to hold a 3D vector item (e.g., a dipole moment)">OBVectorData</a>, <a class="el" href="classOpenBabel_1_1OBVibrationData.shtml" title="Used to hold the normal modes of a molecule, etc.">OBVibrationData</a>, <a class="el" href="classOpenBabel_1_1OBVirtualBond.shtml" title="Used to temporarily store bonds that reference an atom that has not yet been added to a molecule...">OBVirtualBond</a></li>
</ul>
</li>
</ul>
<p>Plugins:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1OBPlugin.shtml" title="Base class for all types of dynamic classes discovered at runtime.">OBPlugin</a><ul>
<li><a class="el" href="classOpenBabel_1_1OBChargeModel.shtml" title="Atomic partial charge models.">OBChargeModel</a> - assign partial (and formal) charges to a molecule</li>
<li><a class="el" href="classOpenBabel_1_1OBDescriptor.shtml" title="Base class for molecular properties, descriptors or features.">OBDescriptor</a> - molecular properties, descriptors or features for filtering or searching</li>
<li><a class="el" href="classOpenBabel_1_1OBFingerprint.shtml" title="The base class for fingerprints.">OBFingerprint</a> - condensed representations of molecules as a set of bits</li>
<li><a class="el" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a> - implementation of molecular mechanics force field methods</li>
<li><a class="el" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a> - file formats for chemical data</li>
<li><a class="el" href="classOpenBabel_1_1OBOp.shtml" title="Operations to modify molecules before output.">OBOp</a> - operation for modifying a molecule or file (e.g., adding hydrogens)</li>
</ul>
</li>
</ul>
<p>Math Utilities:</p>
<ul>
<li><a class="el" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> - Square 3x3 matrices for 3D transformations and rotations</li>
<li><a class="el" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> - 3D vector class for translations and planes </li>
</ul>
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