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:
The following methods are publicly inherited from OEUnaryFunction:
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.
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.