Table 7.

Fingerprints used for compounds representation

Fingerprint	Abbreviation	Length	Short description
E-State fingerprint	EStateFP	79	Computes electrotopological state (E-state) index for each atom, describing its electronic state with consideration of the influence of other atoms in particular structure
Extended fingerprint	ExtFP	1024	A hashed fingerprint with each atom in the given structure being a starting point of a string of a length not exceeding six atoms. A hash code is produced for every path of such type and in turn it constitutes the basis of a bit string representing the whole structure
Klekota and Roth fingerprint	KlekFP	4860	Fingerprint analyzing the occurrence of particular chemical substructures in the given compound. Developed by Klekota and Roth
MACCS fingerprint	MACCSFP	166	Fingerprint using the MACCS keys in its bits definition
Pubchem fingerprint	PubchemFP	881	Substructure fingerprint with bits divided into several sections: hierarchic element counts, rings, simple atom pairs, simple atom nearest neighbours, detailed atom neighbourhoods, simple SMART patterns, complex SMART patterns
Substructure fingerprint	SubFP	308	Substructure fingerprint based on the SMART patterns developed by Christian Laggner