OEHeterogenMetadata

Attention

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

class OEHeterogenMetadata

This class stores metadata for a heterogen molecule, including its title, ID, SMILES representation, heterogen type (as defined in the OEHeterogenType namespace), and any user-specified tautomers. A map of OEHeterogenMetadata objects keyed by SMILES can be passed to OEProtonateDesignUnit to guide protonation of specific heterogen components.

The title is the string used to map to the name in the molecule file, historically a 3-character string in PDB file format e.g. LIG, 5HA (from wwPDB 3TPP), but can now be a 5 character string using the new mmCIF format and updated wwPDB conventions.

The ID is meant for users who want to then title the ligand molecule, the ligand name in the design unit title and output design unit filenames with an internal compound ID, e.g. “OE-000123”.

Constructors

OEHeterogenMetadata()
OEHeterogenMetadata(const OEHeterogenMetadata &)

Default and copy constructors.

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.