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.