Differential molecular connectivity in data-base fragment searching.

L B Kier; L H Hall

doi:10.1023/a:1015972508135

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Differential molecular connectivity in data-base fragment searching.

L B Kier·L H Hall

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Abstract

A general scheme is described in which molecular fragments are coded from molecular connectivity values. Specifically a fragment is described by the difference between a simple connectivity index of a certain order and the valence connectivity index of the same order. This numerical value is then used to search for that particular fragment among stored fragment values associated with a molecular connectivity calculation. Examples illustrate the method.

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Chemical Phenomena Chemistry, Physical Information Systems Molecular Conformation Journal Article

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L B Kier, L H Hall. 1989. Differential molecular connectivity in data-base fragment searching.. https://doi.org/10.1023/a%3A1015972508135

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