A vector that describes a molecular structure in which each element corresponds to a distance (number of bonds in a 2D structure or a binned interatomic
distance in a 3D structure) between atoms of a particular type and the count of the number of times that distance is found in the structure.
Example: A simple autocorrelation vector of a
2D structure might consist of elements corresponding to seven distances (
\(\pu{1\!{-}\! 7}\) bond distances) and seven types of atom pairs (
\(\ce{C-C}\),
\(\ce{C-O}\),
\(\ce{C-N}\),
\(\ce{C-other}\),
\(\ce{O-N}\),
\(\ce{O-O}\),
\(\ce{N-N}\)).
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 241 (https://doi.org/10.1515/pac-2012-1204)