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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.
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 ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
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.
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]
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.
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]
Graph-tool, a free Python module for manipulation and statistical analysis of graphs. NetworkX, an open source Python library for studying complex graphs. Tulip (software) is a free software in the domain of information visualisation capable of manipulating huge graphs (with more than 1.000.000 elements).