OEChem - Python Theory Manual Version 1.3.1

Previous: 11.2 Kekule Form Assignment Up: 11. Connectivity Processing Next: 12. Ring Processing

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11.3 Perceiving Bond Orders

The OEPerceiveBondOrders function is used to deduce bond orders from the 3D co-ordinates and simple connectivity of a molecule. If the simple connectivity, i.e. bonds without bond orders isn't specified in the input file, OEDetermineConnectivity should be called first to deduce this information from the 3D coordinates.

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				OEChem - Python Theory Manual Version 1.3.1

Previous: 11.2 Kekule Form Assignment Up: 11. Connectivity Processing Next: 12. Ring Processing

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Documentation released on July 30, 2004.