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

GetTransform

See also

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