MixtureMetrics: A comprehensive package to develop additive numerical features to describe complex materials for machine learning modeling

Multi-component materials/compounds and polymeric/composite systems pose structural complexity that challenges the conventional methods of molecular representation in cheminformatics, which have limited applicability in such cases. Therefore, we have introduced an innovative structural representatio...

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Bibliographic Details

Published in:	SoftwareX
Main Authors:	Rahil Ashtari Mahini, Gerardo Casanola-Martin, Simone A. Ludwig, Bakhtiyor Rasulev
Format:	Article
Language:	English
Published:	Elsevier 2024-12-01
Subjects:	Cheminformatics Mixture-based QSAR Mixture-based QSPR Mixture descriptor Mixing rule MixtureMetrics
Online Access:	http://www.sciencedirect.com/science/article/pii/S2352711024002814