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¶

GetTransform¶

GetTaggedComponents¶

GetTags¶

GetTarget¶

GetTargetComponentID¶

GetTargetComponentTag¶

GetTitle¶

HasAltLoc¶

HasComponent¶

HasLigand¶

HasMetal¶

HasNucleicAcid¶

HasPDBMetaData¶

HasPackingResidues¶

HasProtein¶

HasReceptor¶

HasSiteResidues¶

HasSolvent¶

HasStructureQuality¶

HasTransform¶

HasTarget¶

HasTitle¶

IsDataType¶

SetTitle¶

ClearReceptor¶

ClearComponent¶