This is older C++ implementation of EState descriptors which has been used in ALOGPS<= /a> program as well as in a number of publications by Dr. Igor Tetko a= nd his co-authors. Compared to EState<= /a> the OEState also includes few non E-state descriptors. Moreover, O= Estate uses its own aromaticity detection.
See EState section, the sa=
me both atom and bond types are included
ACCEPTORS -- number of hydrogen bond acceptors
HALOG -- number of halogen atoms
MW -- molecular weight
NA -- number of =
heavy (all except hydrogen) atoms
NH -- number o=
f hydrogen atoms
N -- number of nitrogen atoms
P -- number of phosphor atoms
S -- number =
of sulfur atoms
PSA -- polar surface area calcul=
ated according to Peter Ertl et al algo=
rithm
RBONDS -- number of rotatable bonds
COUNTS -- If checked, instead of values of E-state= the numbers of atoms and bonds having particular types of E-state index wi= ll be used. Thus, this option will force to E-state be used as fragment-lik= e descriptors.