OESubsetDesignUnit

Attention

This API is currently available in C++ and Python.

bool OESubsetDesignUnit(OEDesignUnit &du, const OEDesignUnit &refDu,
                        const unsigned componentMask,
                        const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred=OEChem::OEIsTrueAtom())

This function generates a fully-functional OEDesignUnit object (du) as subset of another OEDesignUnit (refDu) object. An additional bit mask (componentMask) is required to specify which components should be extracted as the subset. The bit mask should be specified from constants in the OEDesignUnitComponents namespace. The optional predicate can be used to subset some of the components in the specified bit mask. The predicate does not have to be complete, e.g. two water molecules can be specified to subset the solvent category, but that will not subset the protein component also included in that mask. In essence the predicate is checked to see if it matches part of a design unit component and only in this case does it take effect.

Warning

If the design unit contains a receptor it will persist in the subset, except if the subset action removes a component that was part of receptor generation mask, see OEReceptor.GetTargetMask

bool OESubsetDesignUnit(OEDesignUnit &du,
                        const unsigned componentMask,
                        const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred=OEChem::OEIsTrueAtom())

This function behaves similarly as the above one, but does the subsetting
on the passed design-unit removing the need for a copy.

See also

• OEDesignUnit class

• OEReceptor class

• OEDesignUnitComponents namespace

• OEUpdateDesignUnit function

Examples

The example below demonstrate how to use OESubsetDesignUnit to subset an existing OEDesignUnit object.

ligProtDU = oechem.OEDesignUnit()
components = oechem.OEDesignUnitComponents_Protein | oechem.OEDesignUnitComponents_Ligand
if not oechem.OESubsetDesignUnit(ligProtDU, du, components):
    oechem.OEThrow.Fatal("Error: Could not create a subset of the reference OEDesignUnit.")