News Snippets that might be of interest
CARA 1.8.4 has been released. CARA now supports samples and labeling schemes. CARA is an application for the analysis of NMR spectra and computer aided resonance assignment developed at and used by Prof. Kurt Wüthrich's group.
Sweet J calculates the 3J coupling constant from the dihedral angle and the electronegativity of the substituents using either the Altona equation or a generalized Karplus equation.
Other Mac OS X Spectroscopic applications are listed here.
SARchitect is a tool for analysing structure activity relationships and ADME/T modeling. Sarchitect has a wide range of graphical visualizations to enable visual analysis. The viewing options include: 2D/3D Chemical Structure viewer, 2D/3D Scatter Plots, Profile Plot, Heat Maps, Box-whisker Plots, Histograms, Matrix Plots, Bar Charts and Chemical Space views.
All views in Sarchitect are dynamically linked selections in one view get highlighted all other open views.
Similarly, a range of powerful algorithms enable launching algorithmic inquiry.
For feature selection:
