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The number of permutational isomers (or of elements in a combinatorial library that arises from a central molecule with equal active sites via reactions with
building blocks) can be obtained as follows:

Number the sites of the skeleton (or the active sites of the central molecule) from 1 to n, and enter a vector of generators of the symmetry group of the skeleton (central molecule) in list notation (for example, if n=4, the following
vector that generates the full symmetric group: [[2,1,3,4],[2,3,4,1]])
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The generating function for the numbers of permutational isomers (or the generating function for the elements of a combinatorial library of molecules) by weight

Number the sites of the skeleton (or the active sites of the central molecule) from 1 to n, and enter a vector of generators
of the symmetry group of the skeleton
in list notation. (for example, if n=4: [[2,1,3,4],[2,3,4,1]])

Professor for applied computer science

(Discrete Algorithms) Prof. Dr. Reinhard Laue

(Discrete Algorithms) Prof. Dr. Reinhard Laue

University of Bayreuth -