OEChem - API Manual Version 1.3.1

Previous: 3.7.3 OEDefaultConfTest Up: 3.7 OEConfTest Next: 3.7.5 OEAbsoluteConfTest

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3.7.4 OEIsomericConfTest

class OEIsomericConfTest : public OEConfTest

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

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

No change to the connection table are made.

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.

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				OEChem - API Manual Version 1.3.1

Previous: 3.7.3 OEDefaultConfTest Up: 3.7 OEConfTest Next: 3.7.5 OEAbsoluteConfTest

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Documentation released on July 30, 2004.