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

Published: 1 January 1989| Version 1 | DOI: 10.17632/krbdg2rp2t.1
Contributors:
Ramon Carbó,
Blanca Calabuig

Description

Abstract The implementation of a molecular similarity algorithm in a CNDO-like approach has been performed owing to the fact that the information provided by such a procedure does not need great refinement. The present version of MOLSIMIL-88 has been written in FORTRAN-77 for use in IBM-PC or Compatible XT/AT machines with math co-processor. The code has been designed to be compatible and transferable to any machine with an adequate compiler facility. 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)

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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