Codessa Download
Downloading Codessa 2.7
CODESSA™- comprehensive descriptors for structural and statistical analysis.
Main features:
-Set Up Correlation Calculations
A series of intuitive dialog boxes in CODESSA's graphical interface guides you through the process of setting up the correlation, pairing property values with data files and determining which descriptors are to be computed.
-Display Correlation Results
The GUI display the property data plotted against the computed multilinear regression line from the correlation equation.
-Predict Values Using Existing Correlations
CODESSA's PREDICT module is an automated utility that takes an existing correlation and determines a predicted value for that property, managing both AMPAC and CODESSA.
-View Details of Descriptors
The convenient interface will show detailed information about descriptor values at each atom in the molecule.
-Constitutional
Simple descriptors reflecting the molecular composition of the molecule including numbers of atoms, numbers of atoms of a specific element, numbers of different types of bonds, rings, and molecular weight. Relative and average descriptors in this category are derived from various combinations.
-Topological
Topological descriptors (also called topological indices) describe the atomic connectivity in the molecule. CODESSA calculates the following standard indexes: Weiner (atomic distance matrix), Randic (connectivity patterns) and Kier-Hall (connectivity), Kier (shape and flexibility), Balaban's J index and various information content descriptors (total, structural, complementary, bonding).
-Geometric
The optimized 3D structure from AMPAC is used to compute values describing: moments of inertia, 2D shadow areas, molecular volume, molecular surface area and gravitation indexes.
Electrostatic
-Quantum mechanical results from AMPAC provide the charges needed to compute this information which includes: minimum and maximum charges, absolute atomic charges, Zefirov partial charges, dipole moments and molecular polarizability. and a wide array of charged partial surface areas.
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