8.15 OEIsomericConfTest

class OEIsomericConfTest : public OEConfTest

This implementation of OEConfTest combines subsequent connection tables into a multi-conformer molecule if they:

Have the same title (optional)
Have the same numbers of atoms and bonds in the same order
Each atom and bond must have identical properties with its order correspondent in the subsequent connection table
Have the same atom and bond stereochemistry

No change to the connection table are made.

This ConfTest shouldn't be used for reading multi-conformer molecules in PDB or XYZ file format. These file formats typically require the use of OEDetermineConnectivity (and OEPercieveBondOrders) which may potentially perceive and create bonds in different orders (or arbitrarily assign bond orders and Kekulé forms differently) for different conformers of the same molecule. This disrupts the ordering (and property) constraints described above. Generally, file formats other than PDB and XYZ should be used for storing multi-conformer molecules (as consecutive connection tables), but if unavoidable, the OEAbsCanonicalConfTest class should be used instead.

OEIsomericConfTest(bool compTitles = true)

The constructor for OEIsomericConfTest has a default argument for whether or not to compare titles. If the constructor is called with no arguments or with the argument true, the titles will be required to be the same. Otherwise, the titles will not be compared. In the latter instance, each conformer will have the individual title of its original connection table and the multi-conformer molecule will reflect the title of the active conformer.

				OEChem - API Manual

				OEChem - API Manual