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

GetAltLoc

HasAltLoc

HasComponent

HasLigand

HasMetal

HasNucleicAcid

HasPDBMetaData

HasPackingResidues

HasProtein

HasReceptor

HasSiteResidues

HasSolvent

HasStructureQuality

HasTransform

HasTarget

HasTitle

IsDataType

SetTitle

ClearReceptor

ClearComponent