New in CODESSA™
In collaboration with the Katritzky group at the University of Florida, CODESSA III is a state-of-the art QSAR/QSPR program that works directly with AMPAC, Gaussian, or AIMALL to generate predictive models from quantum chemical, electrostatic and topological descriptors. If you are a past user of CODESSA, this completely rewritten product will blow you away! Every aspect of this product has been modernized and improved.
SQLite-based file format:
This new format (COD3) is open, portable, scalable, and robust. Store thousands of structures and data with ease. This allows easy migration between Operating Systems, while maintaining full precision of the underlying data.
Because the format is "open", the data stored in a COD3 file is accessible both to generic SQLite viewers as well as programatically using an SQLite SDK library.
Open COD3 files directly in AGUI to view and add data or define fragments.
Better Data Navigation:
Managing large numbers of properties and data have never been easier using a combination of “Sets” and “Tables”, maximizing view of information, as well as drilling down into details.
Expanded Data Sources:
We expanded our support to include AMPAC VIS files to maximize the amount of data imported. CODESSA III is also capable of generating ISODENSITY data using AMPAC or Gaussian G09. We added support for importing Gaussian G09 (www.gaussian.com) as well as AIM (aim.tkgristmill.com) data, allowing a wide array of Quantum-based descriptors.
Additional secondary sources of data include MOPAC 7, and MDL Mol files. Although we recommend purchasing AMPAC to generate the maximum amount of data available.
Structures and Fragments:
CODESSA III provides beautiful 3D structure visualization, including atomic properties and descriptors. CODESSA III supports automatic identification of user-defined molecular fragments and functional groups, expanding the descriptor calculations to subsets of atoms within structures. This new class of descriptors allow the researchers to focus on the common sub-structures of the data set.
CODESSA III supports ISODENSITY and ELECTROSTATIC descriptors when used with AMPAC or G09, in addition to a host of other quantum-based descriptors.
Complete PLS, PCA, Best MLR, Clustering MLR, and the latest generation Heuristic method (HMPRO) allows a full range of tools to develop property prediction models. Robust statistics make it easier to assess the quality of the correlations.
Beautifully rendered interactive plots allow exploration of both descriptors and correlations. Export SVG or PNG for publications.