Download CODESSA Semichem 3.3.1 x64

CODESSA Semichem software with full crack and license  and is a QSAR/QSPR  and Molecular Docking program that works directly with AMPAC, Gaussian, or AIMALL to generate predictive models from quantum chemical, electrostatic and topological descriptors. Codessa can Computes 600+ Descriptors from AMPAC Results.

CODESSA III provides beautiful 3D structure visualization, molecular docking analysis 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.

ISODENSITY Surface and Electrostatic Potential (ESP) mapped surfaces from AMPAC or GAUSSIAN provide a new collection of very powerful descriptors.

Other descriptors are computed from various characteristics of the molecular orbitals and include: HOMO/LUMO energy gap, MO energies, bond orders and nucleophilic/electrophilic reactivity indexes.  Various values describing solvation energies are also available from the QM information including the Kirkwood-Onsager cavitation indexes.

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).

These indexes represent the majority of the descriptors that CODESSA computes.  Many are computed directly from molecular wavefunctions and include: quantum mechanical energy (electronic, nuclear attraction/repulsion) distributions, ionization potentials, electron affinities, and resonance/exchange energies.

CODESSA Semichem Features:

  • Optimized 3D structure
  • Charged Partial Surface Areas
  • HOMO/LUMO energy gap, MO energies
  • Thermodynamic (QM)
  • Construct Custom Descriptors
  • Powerful and Easy to Use
  • Set Up Correlation Calculations
  • Display Correlation Results
  • View Details of Descriptors
  • Visualization and rendered 3-D Structures
  • Topological descriptors
  • Complete PLS, PCA, Best MLR, Clustering MLR, and the latest generation Heuristic method (HMPRO)

CODESSA Semichem software detail:

  • Supported operating system: Windows x64
  • Crack: Full Cracked
  • File Size: 107 MB
  • Activation: with unlimited and single user license
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