OEIsWater

class OEIsWater : public OESystem::OEUnaryPredicate<OEChem::OEAtomBase>

This class represents OEIsWater functor that identifies water atoms (OEAtomBase).

The following methods are publicly inherited from OEUnaryPredicate:

operator() CreateCopy CreatePredicateCopy

The following methods are publicly inherited from OEUnaryFunction:

operator() CreateCopy  

operator()

bool operator()(const OEChem::OEAtomBase &atom) const

Returns true, if the atom

  • read from a pdb file with the following pdb ligand ids: HOH, H2O, DOD, D2O, WAT, TIP, SOL, OH2, OD2.
  • has no heavy atom neighbour

otherwise it returns false.

CreateCopy

OESystem::OEUnaryFunction<OEChem::OEAtomBase, bool> *CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEIsWater object is dynamically allocated and owned by the caller.