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Molecular structure generation is a branch of graph generation problems. [1] Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input.
Valence shell electron pair repulsion (VSEPR) theory (/ ˈ v ɛ s p ər, v ə ˈ s ɛ p ər / VESP-ər, [1]: 410 və-SEP-ər [2]) is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. [3]
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. Molden: MM XRD: Proprietary, free use academic [12] Molecular Operating Environment (MOE) HM MD MM NA QM SMI XRD ...
A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds. [1] For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph ...
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4]
A visual programming data-flow software suite with widgets for statistical data analysis, interactive data visualization, data mining, and machine learning. Origin: GUI, COM, C/ C++ and scripting: proprietary: No 1992: June 22, 2017 / 2017 SR2: Windows: Multi-layer 2D, 3D and statistical graphs for science and engineering. Built-in digitizing tool.
Graph_level_structure.pdf (685 × 283 pixels, file size: 65 KB, MIME type: application/pdf) This is a file from the Wikimedia Commons . Information from its description page there is shown below.
Graphviz (short for Graph Visualization Software) is a package of open-source tools initiated by AT&T Labs Research for drawing graphs (as in nodes and edges, not as in bar charts) specified in DOT language scripts having the file name extension "gv". It also provides libraries for software applications to use the tools.