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LUCY is an open-source structure elucidation method based on the HMBC data of unknown molecules, [16] and involves an exhaustive 2-step structure generation process where first all combinations of interpretations of HMBC signals are implemented in a connectivity matrix, which is then completed by a deterministic generator filling in missing ...
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Chemical table file (CT file) is a family of text-based chemical file formats that describe molecules and chemical reactions. One format, for example, lists each atom in a molecule, the x-y-z coordinates of that atom, and the bonds among the atoms.
The 5th roots of unity in the complex plane form a group under multiplication. Each non-identity element generates the group. In abstract algebra, a generating set of a group is a subset of the group set such that every element of the group can be expressed as a combination (under the group operation) of finitely many elements of the subset and their inverses.
In less formal terms, the group consists of words in the generators and their inverses, subject only to canceling a generator with an adjacent occurrence of its inverse. If G is any group, and S is a generating subset of G, then every element of G is also of the above form; but in general, these products will not uniquely describe an element of G.
These matrices are traceless, Hermitian, and obey the extra trace orthonormality relation, so they can generate unitary matrix group elements of SU(3) through exponentiation. [1] These properties were chosen by Gell-Mann because they then naturally generalize the Pauli matrices for SU(2) to SU(3), which formed the basis for Gell-Mann's quark ...
The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
Geometric group theory grew out of combinatorial group theory that largely studied properties of discrete groups via analyzing group presentations, which describe groups as quotients of free groups; this field was first systematically studied by Walther von Dyck, student of Felix Klein, in the early 1880s, [2] while an early form is found in the 1856 icosian calculus of William Rowan Hamilton ...