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ALTER: eclectic management of molecular structure data

D R Flower1

  • 1Department of Physical and Metabolic Sciences, Astra Charnwood, Leicestershire, UK.

Journal of Molecular Graphics & Modelling
|June 1, 1997
PubMed
Summary

ALTER is a versatile computer program designed for seamless conversion of molecular structure data. It acts as a file converter, data generator, and interface, simplifying cheminformatics workflows.

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Area of Science:

  • * Cheminformatics and computational chemistry.
  • * Molecular modeling and data analysis.

Background:

  • * Handling diverse molecular structure data formats is a common challenge.
  • * Efficient data conversion and manipulation are crucial for computational chemistry tasks.

Purpose of the Study:

  • * To introduce ALTER, a computer program for molecular structure data conversion.
  • * To present ALTER's capabilities as a file converter, data generator, and program interface.

Main Methods:

  • * File reading and writing functionalities for various molecular formats.
  • * Coordinate transformation and data reorganization algorithms.
  • * Structure building, data abstraction, and descriptor generation (topological indices, constitutional descriptors).

Main Results:

  • * ALTER facilitates easy conversion between different molecular structure data representations.
  • * The program supports data generation and acts as an interface to other software.
  • * Comprehensive functionalities include reading/writing files, coordinate transformation, structure building, and data abstraction.

Conclusions:

  • * ALTER provides a unified platform for managing and processing molecular structure data.
  • * The program enhances efficiency in cheminformatics by simplifying data handling and analysis.
  • * ALTER's features support a wide range of computational chemistry applications.

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