Expand description
GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptors.
Combine 3D geometry (molecular influence matrix) with topological information and atomic properties. The molecular influence matrix H encodes how each atom influences the overall molecular shape.
Reference: Consonni et al., J. Chem. Inf. Model. 42, 682–692 (2002).
Structs§
- Getaway
Descriptors - GETAWAY descriptor result.
Functions§
- compute_
getaway - Compute GETAWAY descriptors from 3D coordinates and connectivity.