OEFilterMolComplexFragmentsΒΆ
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
OEGetMolComplexFragments
functionOEAtomBondSet
classOEIter
classOESplitMolComplexOptions
classOEMolComplexFilter
classOESplitMolComplex
functionOEGetMolComplexComponents
functionOECombineMolComplexFragments
function