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.