3.7.5 OEAbsoluteConfTest

class OEAbsoluteConfTest : 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 number 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

This conformer test sets all fully specified isomeric values to UNDEFINED.

OEAbsoluteConfTest(bool compTitles = true)

The constructor for OEAbsoluteConfTest 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 Version 1.3.1

				OEChem - API Manual Version 1.3.1