MOLTRA-II. New three dimensional descriptors of the hydrogen bond
Sergey V. Trepalin, A. V. Yarkov, Oleg A. Raevsky · Biomedical Chemistry Research and Methods · 2018
The program MOLTRA-II, created on the basis of the CHEmical Databases management system CHED, is supplemented by the possibility of calculating new descriptors based on the three-dimensional structure and hydrogen bond parameters. The program calculates PSA descriptors (Polar Surface Area), OSA (Optimal Structure Area) and energy of the hydrogen bond.