A survey of quantitative descriptions of molecular structure.

Abstract:

:Numerical characterization of molecular structure is a first step in many computational analysis of chemical structure data. These numerical representations, termed descriptors, come in many forms, ranging from simple atom counts and invariants of the molecular graph to distribution of properties, such as charge, across a molecular surface. In this article we first present a broad categorization of descriptors and then describe applications and toolkits that can be employed to evaluate them. We highlight a number of issues surrounding molecular descriptor calculations such as versioning and reproducibility and describe how some toolkits have attempted to address these problems.

journal_name

Curr Top Med Chem

authors

Guha R,Willighagen E

doi

10.2174/156802612804910278

subject

Has Abstract

pub_date

2012-01-01 00:00:00

pages

1946-56

issue

18

eissn

1568-0266

issn

1873-4294

pii

CTMC-EPUB-20121025-2

journal_volume

12

pub_type

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