OEChem - C++ Theory Manual Version 1.3.1

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28. Valence Models

This section describes the two (three?) valence models currently implemented by OEChem. For molecules that have fully specified formal charges, the MDL valence model may be used to assign hydrogen counts. For molecules that have fully specified hydrogen counts, the OpenEye ``charge'' model may be used to assign formal charges. Finally, for molecules with neither formal charges nor hydrogen counts, OEChem uses the OpenEye HCount model to assign both hydrogen counts and formal charges.

• 28.1 The MDL Valence Model
• 28.2 The OpenEye Valence Model
  • 28.2.1 The OpenEye Charge Model
  • 28.2.2 The OpenEye Hydrogen Count Model

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				OEChem - C++ Theory Manual Version 1.3.1

Previous: 27.2.12 SerialNumber Up: OEChem - C++ Theory Next: 28.1 The MDL Valence

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Documentation released on July 30, 2004.