| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877724 | Journal of Molecular Graphics and Modelling | 2014 | 35 Pages |
Abstract
- The values of 3D-MoRSE descriptors vary when using differing starting geometries.
- This variation increases with scattering parameter and differs between weighting schemes.
- 3D-MoRSE values are derived mostly from short-distance (up to 3Â Ã ) atomic pairs.
- The guide to 3D-MoRSE interpretation process is discussed and illustrated with a case study.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Oleg Devinyak, Dmytro Havrylyuk, Roman Lesyk,