this is for holding javascript data
David Koes edited paragraph_Descriptor_Calculators_Table_ref__.tex
about 8 years ago
Commit id: 6f8a6fe6d60b796059106bcb3e600aa8a842507c
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UG-RNN/AquaSol \cite{Lusci_2013} is an undirected graph recursive neural network that has been trained to predict aqueous solubility from molecular graphs.
\paragraph{Visualization} \paragraph{Visualization (Table~\ref{qsarviz})}
CheS-Mapper (chemical space mapper) \cite{G_tlein_2012,G_tlein_2014}. is a 3D-viewer for small compounds in chemical datasets. It embeds a dataset into 3D space in such a way that the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects can be analyzed. In chemical space, compounds that have similar descriptor values places close to each other. CheS-Mapper can calculate variety of descriptors and supports clustering and 3D alignment
DataWarrior \cite{Sander_2015} is a data visualization and analysis tool for chemical data with a rich set of available property calculations, similarity metrics, modeling capabilities, and data set representations.