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
OEHeterogenMetadata(arg2: OEHeterogenMetadata) -> OEHeterogenMetadata

Default and copy constructors.

AddTautomer

AddTautomer(tautomer: str) -> None

Add a tautomer using a Smiles string.

AddTautomers

AddTautomers(tautomers: OEStringVector) -> None

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

ClearTautomers

ClearTautomers() -> None

Clears all tautomer strings.

GetID

GetID() -> str

Returns the stored ID string for the ligand.

GetSmiles

GetSmiles() -> str

Returns the stored Smiles string for the ligand.

GetTautomers

GetTautomers() -> OEStringVector

Returns a reference of the set of stored tautomers for the ligand.

GetTitle

GetTitle() -> str

Returns the ligand’s title.

GetType

GetType() -> int

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

SetID

SetID(id: str) -> None

Sets a string of the ligand’s ID.

SetSmiles

SetSmiles(smiles: str) -> None

Sets the Smiles string for the ligand.

SetTitle

SetTitle(title: str) -> None

Sets the ligand’s title.

SetType

SetType(type: int) -> None

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