OEChem - C++ Theory Manual Version 1.3.1

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10.5 Making Hydrogen Atoms Explicit

Implicit hydrogens contained in a molecule can be made explicit using one of the overloaded OEAddExplicitHydrogens functions. Implicit hydrogens may be made explicit for only a single atom of a molecule. The OEAddExplicitHydrogens functions which take either a single or multi-conformer conformer molecule as an argument convert either polar or all implicit hydrogens into explicit hydrogens. These functions take an argument which specifies whether energetically reasonable geometries should be assigned for the newly added hydrogens. If this option is not desired, the Cartesian coordinates of the sprouted hydrogens will be assigned to the coordinates of the parent atom to which they are attached.

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				OEChem - C++ Theory Manual Version 1.3.1

Previous: 10.4 Making Hydrogen Atoms Up: 10. Creating Atoms, Bonds, Next: 10.6 Sprouting Hydrogens in

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Documentation released on July 30, 2004.