OEFindPocketsΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until Fall 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

OESystem::OEIterBase<OESpruce::OEPocket> *
  OEFindPockets(OEBio::OEDesignUnit& designUnit,
                    const unsigned componentMask=OEBio::OEDesignUnitComponents::Protein|OEBio::OEDesignUnitComponents::Nucleic|OEBio::OEDesignUnitComponents::OtherProteins|OEBio::OEDesignUnitComponents::OtherNucleics,
                    const OEPocketOptions& opts=OESpruce::OEPocketOptions(),
                    const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& restrictPred=OESystem::OEIsTrue<OEChem::OEAtomBase>())
OESystem::OEIterBase<OESpruce::OEPocket> *
  OEFindPockets(OEChem::OEMolBase& mol,
                    const OEPocketOptions& opts=OESpruce::OEPocketOptions(),
                    const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& restrictPred=OESystem::OEIsTrue<OEChem::OEAtomBase>())

Return an iterator over all OEPocket objects that can be found from the input OEMolBase or OEDesignUnit input structure. For design units, a mask can be supplied to determine, which of the internal components should be used for the pocket detection. The options input defines some parameters of the output pockets. If a specific pocket is required an atom based predicate can be supplied, the requirement is then that the one of the atom(s) in the predicate, is associated with the surface of the discovered pocket.

See also