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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 ...
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]
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 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 ...
HCN4 is the main isoform expressed in the sinoatrial node, but low levels of HCN1 and HCN2 have also been reported.The current through HCN channels, called the pacemaker current (I f), plays a key role in the generation and modulation of cardiac rhythmicity, [13] as they are responsible for the spontaneous depolarization in pacemaker action potentials in the heart.
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.
In the mathematical discipline of graph theory, a graph labeling is the assignment of labels, traditionally represented by integers, to edges and/or vertices of a graph. [1] Formally, given a graph G = (V, E), a vertex labeling is a function of V to a set of labels; a graph with such a function defined is called a vertex-labeled graph.