4.4 Properties of Multi-Conformer Molecules

Multi-conformer molecules in OEChem are represented by OEMCMolBases. OEMCMolBase derives from OEMolBase and thus contains all of the properties of molecules discussed above. In addition to keeping track of the atoms and bonds of a molecule, OEMCMolBases keep track of conformations of molecule. For this discussion, conformations can be thought of as different representations of molecules which share the same heavy-atom graph. In OEChem, these conformers are represented by OEConfBase, which are first-class objects.

OEMCMolBases (or their OEMol wrappers) can be used as either a molecule with a particular one of its conformers represented as its current "state", or as a container of conformers with access to many of them at once.

Subsections

4.4.1 GetConf and GetConfs
4.4.2 Use of the conformer state
4.4.3 Use of the conformers as first-class objects

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1