A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.
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chemicalgraph theory and in mathematical chemistry, a molecular graph or chemicalgraph is a representation of the structural formula of a chemical compound...
structures determined in the gas phase Pauli exclusion principle Chemicalgraphgenerator Haaland, Arne (2008). Molecules and Models: The Molecular Structures...
computer science, graph transformation, or graph rewriting, concerns the technique of creating a new graph out of an original graph algorithmically. It...
general Graph Automorphism problem, finding the automorphism group (and printing out an irredundant set of generators) for many large graphs arising in...
systems. The generator (later named CONGEN) generates potential solutions for a particular problem, which are then expressed as chemicalgraphs in Dendral...
Francis M. (ed.). "Radiation and photochemistry of onium salt acid generators in chemically amplified resists". Proc. SPIE. Advances in Resist Technology and...
possible to graph the combinations of all three variables in only two dimensions. The advantage of using a ternary plot for depicting chemical compositions...
is a graph of power production over the course of a day that shows the timing imbalance between peak demand and solar power generation. The graph resembles...
sufficiently short path on this graph from the initial state to any state which may be the global optimum – the diameter of the search graph must be small. In the...
practice, randomized algorithms are approximated using a pseudorandom number generator in place of a true source of random bits; such an implementation may deviate...
of computer graphics to create or contribute to images in art Conceptual graph, a formalism for knowledge representation Conjugate gradient method, an...
utilised the chemical reaction processes described above. The rise of oil as a feedstock to manufacture town gas is shown on the graph below. The peak...
computer with a random number generator (RNG). The U(0,1) uniform distribution outputs of the random number generator are then transformed into random...
realistic representation of most real Stirling engines. The four points in the graph indicate the crank angle in degrees. The adiabatic Stirling cycle is similar...
strategy; one of its advantages is the chemical reaction with lignin produces heat, which can be used to run a generator. Most pulping operations using the...
the average value, x and lines at the UCL and LCL values. On a separate graph, the calculated ranges MRi are plotted. A line is added for the average...
and other elements. In automobile alternators and central power station generator plants, voltage regulators control the output of the plant. In an electric...
report DG/DG# – diesel generator ('#'- means identification letter or number of the equipment i.e. DG3 or DG#3 means diesel generator nr 3) DGA – diglycoamine...
entries of M k {\displaystyle M^{k}} are positive. The exponent is purely a graph-theoretic property, since it depends only on whether each entry of M {\displaystyle...
99Mo breakthrough is performed for every elution when using a 99Mo/99mTc generator during QA-QC testing of the final product. There are alternative routes...
Earth—constituted an early feasibility demonstration. February: an underwater generator operating on the principle of a kite travels a figure-8 pattern, moving...
codes. Many CFD applications belong to this category. If the underlying graph is not a regular grid, the model may belong to the meshfree method class...
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