OEFPType::MACCS166 fingerprints bit “91” and bit “92” have been fixed to behave properly. The previous behavior was the following:
The behavior has been fixed to do the following:
The customizable fingerprints (OEFPType::Path, OEFPType::Tree, and OEFPType::Circular) can now be generated without encoding any atom or bond properties by using the OEFPAtomType::None or OEFPBondType::None constants, respectively. However, a warning will be thrown if using OEFPAtomType::None and OEFPBondType::None constants together.
Code snippets have been added to the following functions that print the string representation of generated fingerprints:
The string representation reveals information about the fingerprinting method and the parameters being used to generate the fingerprint.