OEHeterogenMetadata¶
Attention
This API is currently available in C++ and Python.
class OEHeterogenMetadata
This class stores the optional parameter sets involved in tautomer assignment during design unit protonation in the OEProtonateDesignUnit
function.
Constructors¶
OEHeterogenMetadata()=default
OEHeterogenMetadata(const OEHeterogenMetadata &)=default
Default and copy constructors.
AddTautomers¶
void AddTautomers(const std::vector<std::string> tautomers)
Add a set of tautomers of the ligand using a std::vector of Smiles strings.
GetTautomers¶
std::vector<std::string> &GetTautomers()
const std::vector<std::string> &GetTautomers() const
Returns a reference of the set of stored tautomers for the ligand.
GetType¶
unsigned GetType() const
Returns the type of heterogen of the ligand as defined in the OEHeterogenType
namespace.
SetType¶
void SetType(const unsigned type)
Sets the type of heterogen of the ligand as defined in the OEHeterogenType
namespace.