Neural Network Prediction of Secondary Structure in Crystals:  Hydrogen-Bond Systems in Pyrazole Derivatives

With the purpose of predicting by neural networks some structural properties of crystals, in particular, the types of secondary structure built by hydrogen bonds, 46 molecules, containing the pyrazole ring, have been codified in vectors of equal dimension. Looking for an unbiased codification, we se...

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Veröffentlicht in:Crystal growth & design 2005-01, Vol.5 (1), p.191-200
Hauptverfasser: Fayos, Jose, Infantes, Lourdes, Cano, F. H
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
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