OEProtonateDesignUnitΒΆ
Attention
This API 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.