OEDesignUnit¶
Attention
This API is currently available in C++ and Python.
class OEDesignUnit : public OESystem::OEBase
This is a container class derived from OEBase that holds all molecules needed to construct a model-ready biomolecular system.
Constructors¶
Molecule constructors¶
Note
Molecule constructors are intended for already prepared molecules. They requires a target structure, as well as either a ligand or a list of binding site residues. Solvent and co-factors are optional, and are only set if the molecules passed are valid. The target molecule is not split into components and no structure preparation take place. A title will be generated based on the names of the provided molecules, but can be set manually afterwards.
OEDesignUnit(const OEChem::OEMolBase& target, const OEChem::OEMolBase& ligand, const OEChem::OEMolBase& solvent=OEChem::OEGraphMol(), const OEChem::OEMolBase& cofactors=OEChem::OEGraphMol(), const unsigned targetID=OEDesignUnitComponents::Protein)
Target-ligand constructor
OEDesignUnit(const OEChem::OEMolBase& target, const std::vector<std::string>& siteResidues, const OEChem::OEMolBase& solvent=OEChem::OEGraphMol(), const OEChem::OEMolBase& cofactors=OEChem::OEGraphMol(), const unsigned targetID=OEDesignUnitComponents::Protein);
Apo target constructor
operator=¶
operator bool¶
Clear¶
CreateCopy¶
GetComponent¶
GetComponentID¶
GetComponentTag¶
GetComponents¶
GetComponentsWithin¶
GetDataType¶
GetIDs¶
GetLigand¶
GetMetal¶
GetNucleicAcid¶
GetPDBMetaData¶
GetPackingResidues¶
GetProtein¶
GetReceptor¶
GetSiteResidues¶
GetSolvent¶
GetStructureQuality¶
See also
OEStructureQuality class