CombinatorixPy: Advancing mixture descriptors for computational chemistry

Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine learning approach to predict chemical and physical properties of pure compounds; however, it has limited application in multi-component compounds. The complex and layered nature of multi-component materials presents chall...

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Principais autores:	Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev
格式:	Artigo
語言:	Inglês
出版:	Elsevier 2025-02-01
叢編:	SoftwareX
主題:	Computational chemistry Mixture-based QSAR Mixture-based QSPR Mixture descriptor Combinatorial Descriptor Cartesian product
在線閱讀:	http://www.sciencedirect.com/science/article/pii/S2352711025000275
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