OEProtonateDesignUnitΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEProtonateDesignUnit(OEBio::OEDesignUnit &du,
                           const OESpruce::OEProtonateDesignUnitOptions &opts=OEProtonateDesignUnitOptions())
bool OEProtonateDesignUnit(OEBio::OEDesignUnit &du,
                           std::map<std::string,
                           OEHeterogenMetadata> &metadata,
                           const OESpruce::OEProtonateDesignUnitOptions &opts=OEProtonateDesignUnitOptions())

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.