OEHeterogenMetadata

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.

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.

operator=

OEHeterogenMetadata &operator=(const OEHeterogenMetadata &)=default

Assignment operator.

AddTautomer

void AddTautomer(const std::string tautomer)

Add a tautomer using a Smiles string.

AddTautomers

void AddTautomers(const std::vector<std::string> tautomers)

Add a set of tautomers of the ligand using a std::vector of Smiles strings.

ClearTautomers

void ClearTautomers()

Clears all tautomer strings.

GetID

std::string GetID() const

Returns the stored ID string for the ligand.

GetSmiles

std::string GetSmiles() const

Returns the stored Smiles string for the ligand.

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.

GetTitle

std::string GetTitle() const

Returns the ligand’s title.

GetType

unsigned GetType() const

Returns the type of heterogen of the ligand as defined in the OEHeterogenType namespace.

SetID

void SetID(const std::string id)

Sets a string of the ligand’s ID.

SetSmiles

void SetSmiles(const std::string smiles)

Sets the Smiles string for the ligand.

SetTitle

void SetTitle(const std::string title)

Sets the ligand’s title.

SetType

void SetType(const unsigned type)

Sets the type of heterogen of the ligand as defined in the OEHeterogenType namespace.