Molsimil - 88: Molecular similarity calculations using a CNDO-like approximation

Program dimensions can be changed with minimal edi... Title of program: MOLSIMIL-88 Catalogue Id: ABJG_v1_0 Nature of problem Molecular Similarity Measures are performed between two molecular structures throughout their electronic density distribution approximated using a Complete Neglect of Differential Overlap (CNDO). The parameters chosen here as Similarity Measures are a Correlation Coefficient and a related Euclidean Distance.

Within a family of molecules the pairwise similarity measures build up a positive definite matrix, which can be used to construct trees and graphs or to analyze the correlation matrix princi ... Versions of this program held in the CPC repository in Mendeley Data ABJG_v1_0; MOLSIMIL-88; 10.1016/0010-4655(89)90070-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)