ALATIS

Atom Label Assignment Tool using InChI String


Synopsis

A tool for assigning unique and reproducible labels to all atoms of small molecules

Description

ALATIS is an adaptation of International Chemical Identifier (InChI), which operates fully within the InChI convention to provide unique and reproducible molecule and all atom identifiers. ALATIS forms the basis for improving reproducibility and unifying cross-referencing across databases of small molecules. Given the 3D structure file, ALATIS follows a strict protocol to derive the unique identifiers. This protocol consists of three main modules that (a) label heavy atoms, (b) label hydrogen atoms with special considerations for chiral, prochiral, and primary amide centers of symmetric and asymmetric molecules, and (c) label all atoms in mixtures of molecules.

URL

http://alatis.nmrfam.wisc.edu/

Versions

NMRbox Version Software Version
3.0.0 1.01,

Keywords

  • Metabolomics
  • Utilities