OEFPPattern

class OEFPPattern : public OEChem::OEAtomBondSet

A container that stores patterns that are enumerated when fingerprints such as OEFPType::Path, OEFPType::Circular and OEFPType::Tree are generated.

See also

The following methods are publicly inherited from OEAtomBondSet:

operator= ClearBonds Remove
Add CreateCopy RemoveAtom
AddAtom GetAtoms RemoveAtoms
AddAtoms GetBonds RemoveBond
AddBond HasAtom RemoveBonds
AddBonds HasBond Sweep
Clear IsEmpty Translate
ClearAtoms NumAtoms  
ClearAtomsAndBonds NumBonds  

Constructors

OEFPPattern(OESystem::OEIter<OEChem::OEAtomBase> &atoms,
            OESystem::OEIter<OEChem::OEBondBase> &bonds,
            const std::string &smarts, unsigned int unhashed,
            unsigned int setbit)

Constructor.

operator=

OEFPPattern &operator=(const OEFPPattern &rhs)

Assignment operator.

GetBit

unsigned int GetBit() const

Returns the bit that is set when the given pattern is hashed into fixed-length bitvector.

GetSmarts

std::string GetSmarts() const

Returns the smarts representation of the given pattern.

GetUnhashed

unsigned int GetUnhashed() const

Returns the unhashed unique integer representation of the given pattern.