Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and...

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Bibliographic Details
Main Authors: Andrey A. Toropov, Eduardo A. Castro, Germán Krenkel
Format: Article
Language:English
Published: MDPI AG 2001-05-01
Series:International Journal of Molecular Sciences
Subjects:
Correlation weights
Local graph invariants
Alkyl alcohols
Flexible descriptors
Boiling points
Online Access:http://www.mdpi.com/1422-0067/2/2/57/

Internet

http://www.mdpi.com/1422-0067/2/2/57/

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