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:
CODESSA Semichem software detail: