• Limited database capabilities
  • Save/retrieve data bases of structures and properties of up to 3000 molecules, including 7 string fields and 72 floating point numeric fields.
  • Sort/subset data by values.
  • Input/output data as ASCII comma separated value files (can be read by Microsoft EXCEL, ACCESS and most statistical packages) or as MDL SD Files.
  • Cut and paste records or fields via the clipboard
• Statistical analysis: Multiple linear regression, Partial least squares regression, Principle components analysis. MLR and PCA limited to 30 variables, PLS limited by memory and capable of handling multiple x and y. Additional statistics: simple correlation, analysis of components of variance (complete block design only), simple statistics (mean, range etc.)
• Charting and graphing: x-y plots (many options), 3-D surface plots, contour maps, rotatable 3-D dot plots, bar charts
• Calculates about 50 molecular properties from structure
• Add substituent parameters (pi, MR, sterimol, sigma) to the data base from a file of literature values
• Will determine best replacements for a component of a mixture, based on similarity of physical properties
• Has a unique algorithm for creating models of physical properties from the atomic properties of molecules
• Displays structures (wire frame, ball and stick, spheres, plus connectivity to ChemSite Pro's rendering capabilities)
• Comes with a data base of over 300 solvents, including many values from the literature as well as calculated fields
• Cut and paste MDL Molfiles with the clipboard
• Automated data base creation by importing MDL Molfiles, MACROMODEL files or Brookhaven protein data base files. Whole directories of MDL Molfiles may be imported and physical properties calculated for them on the fly.
• "Quick" MM2 minimization of structures

Examples of Program output: