OEFilterMolComplexFragments

OESystem::OEIterBase<OEChem::OEMolBase> *
  OEFilterMolComplexFragments(const std::vector<OEChem::OEAtomBondSet> &frags,
                              const OESplitMolComplexOptions &opt=OESplitMolComplexOptions())
OESystem::OEIterBase<OEChem::OEMolBase> *
  OEFilterMolComplexFragments(const std::vector<OEChem::OEAtomBondSet> &frags,
                              const OESplitMolComplexOptions &opt,
                              const OESystem::OEUnaryPredicate<OESystem::OERoleSet> &filter)

Returns an iterator of connected components within the input OEAtomBondSet vector frags. The optional OESplitMolComplexOptions object controls this process. If an explicit filter is not provided, the filter returned by the OESplitMolComplexOptions method GetCombinedFilter method will be used.

Any molecules returned in the iterator have been given titles. Protein chains are given a shortened version of the input title combined with the chain ID. Small molecule titles are residue names. Molecules with more than one residue are combined with a -. A two residue molecule might have the title XYZ-ABC. Output molecules also have one or more SD Tags to describe the functional roles.

See also

• Splitting Macromolecular Complexes section

• OEGetMolComplexFragments function

• OEAtomBondSet class

• OEIter class

• OESplitMolComplexOptions class

• OEMolComplexFilter class

• OESplitMolComplexOptions::GetCombinedFilter method

• OESplitMolComplexOptions::GetLigandFilter method

• OESplitMolComplexOptions::GetProteinFilter method

• OESplitMolComplexOptions::GetWaterFilter method

• OESplitMolComplexOptions::GetOtherFilter method

• OESplitMolComplex function

• OEGetMolComplexComponents function

• OECombineMolComplexFragments function