ASO

This is the pydoc code for the aso module.

# molli.descriptor.aso This module defines the functions necessary to calculate ASO (Average Steric Occupancy Descriptor)

See Zahrt AF, Henle JJ, Rose BT, Wang Y, Darrow WT, Denmark SE. Science 2019, 363 (6424), eaau5631. Henle JJ, Zahrt AF, Rose BT, Darrow WT, Wang Y, Denmark SE. Journal of the American Chemical Society 2020, 142 (26), 11578-11592. for definitions

molli.descriptor.aso.aso2(ens: ConformerEnsemble, grid: ndarray, weighted: bool = False) → ndarray

Main workhorse function for ASO calculation that takes advantage of C++ backend code whenever possible. With large grids can be relatively memory intensive, so breaking up the grid into smaller pieces is recommended (see “chunky” calculation strategy)