OEGetFPAtomTypeΒΆ

std::string OEGetFPAtomType(unsigned int value)

Returns the string representation of a value that is from the OEFPAtomType namespace. For example, the string representation of OEFPAtomType_AtomicNumber | OEFPAtomType_Aromaticity value is the "AtmNum|Arom" string.

The string representation of various fingerprint atom types
Atom type String representation
OEFPAtomType_AtomicNumber “AtmNum”
OEFPAtomType_Aromaticity “Arom”
OEFPAtomType_Chiral “Chiral”
OEFPAtomType_FormalCharge “FCharge”
OEFPAtomType_HvyDegree “HvyDeg”
OEFPAtomType_Hybridization “Hyb”
OEFPAtomType_InRing “InRing”
OEFPAtomType_HCount “HCount”
OEFPAtomType_EqAromatic “EqArom”
OEFPAtomType_EqHalogen “EqHalo”
OEFPAtomType_EqHBondAcceptor “EqHBAcc”
OEFPAtomType_EqHBondDonor “EqHBDon”
unsigned int OEGetFPAtomType(const std::string &expression)

This function is the inverse of the previous OEGetFPAtomType function i.e. it converts the string representation into a value from the OEFPAtomType namespace.