A matrix method for partitioning the atoms of a molecule into equivalence classes

doi:10.1016/0097-8485(87)80009-8

Computers & Chemistry

Volume 11, Issue 1, 1987, Pages 67-72

https://doi.org/10.1016/0097-8485(87)80009-8 Get rights and content

Abstract

An easily vectorizable method for canonically numbering the atoms of a molecule has been devised. The method is expected to be faster than conventional iterative methods on any computer which derives significant power from parallel computations with vectors. Using the method one constructs a certain matrix for each atom of the molecule. The matrix gives a view of the molecule as seen from the particular atom. Atoms which are equivalent under automorphisms have equal matrices. The method is slower than the conventional ones on ordinary computers.

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Computer Perception of Constitutional (Topological) Symmetry: TOPSYM, a Fast Algorithm for Partitioning Atoms and Pairwise Relations among Atoms into Equivalence Classes
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A matrix method for partitioning the atoms of a molecule into equivalence classes

Abstract

Comput. Chem.

SIAM J. Comput.

J. Chem. Inf. Comp. Sci.