OEProtonateDesignUnit

Attention

This API is currently available in C++ and Python.

OEProtonateDesignUnit(du: OEDesignUnit,
                      opts: OEProtonateDesignUnitOptions = OEProtonateDesignUnitOptions()) -> bool
OEProtonateDesignUnit(du: OEDesignUnit,
                      metadata: StringHeterogenMetadataMap,
                      opts: OEProtonateDesignUnitOptions = OEProtonateDesignUnitOptions()) -> bool

This function takes an input OEDesignUnit (du) and it intelligently places hydrogens across all internal molecular components. Optionally, one may pass in a OEHeterogenMetadata map keyed on the SMILES string for a given heterogen, as well as a set of general protonation options through the OEProtonateDesignUnitOptions argument, opts.