Computer software (or simply software) is the programs and procedures that enable a computer to perform a specific task, as opposed to the physical components of the system (hardware). This includes application software such as a word processor, which enables a user to perform a task, and system software such as an operating system, which enables other software to run properly, by interfacing with hardware and with other software.
The term "software" was first used in this sense by John W. Tukey in 1957. In computer science and software engineering, computer software is all information processed by computer systems, programs and data. The concept of reading different sequences of instructions into the memory of a device to control computations was invented by Charles Babbage as part of his difference engine. The theory that is the basis for most modern software was first proposed by Alan Turing in his 1935 essay Computable numbers with an application to the Entscheidungsproblem. Hally, Mike (2005:79). Electronic brains/Stories from the dawn of the computer age. British Broadcasting Corporation and Granta Books, London. ISBN 1-86-207663-4.
Computational :: Chemistry
Multimedia :: Education
Software :: Chemistry
Educational :: Software
Structural :: Software

Afferent - Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
Meta Description: [ MDL is the pioneering leader in discovery informatics for the life sciences and chemistry. We provide software, content, and services. ]
Automatic Organic Chemical Reactions - A program based on a mathematical representation of organic synthesis that generates all products of a synthesis on an input of organic compounds.
Meta Description: [ A project based on a mathematical representation of organic
synthesis yields a program that generates on an input of organic compounds
all products of a synthesis from them. ]
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Building the Shortest Synthesis Route - This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
CAChe Group - Provides software to view and predict 3D molecular structure and properties and to analyze the relationship between structure and properties or structure and reactivity. CAChe is a tool for medicinal, polymer, process and synthetic chemists.
Meta Description: [ Chemistry is a discipline concerned with the structure and composition of materials and compounds. It is also interested with the ways these compounds and their structures change when they undergo chemical reactions ]
ChemNomParse Project - An open source project to create an IUPAC nomenclature parser.
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CMBI: LHASA - Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
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Expereact : Electronic Laboratory Notebook - Laboratory management program that includes functions for stock keeping, a laboratory notebook, and search tools for products or reactions records. User guide, screen shots, and demo available.
Meta Description: [ ChemExper is a company joining together the areas of chemistry, computer science and telecommunication. The ChemExper Chemical Directory is a free service that allows to find a chemical by its molecular formula, IUPAC name, common name, CAS number, catalog number, substructure or physical charact... ]
LHASA Group at Harvard University - LHASA (Logic and Heuristics Applied to Synthetic Analysis) is among the first programs for retrosynthetic analysis. Also on this page, the DEREK system for toxicology prediction. Available for Silicon Graphics/Irix, and Linux.
Meta Description: [ LHASA synthesis design and DEREK toxicology prediction software
provide ultimate solutions for high-throughput drug development and screening ]
Organic Synthesis Exploration Tool - Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
Meta Description: [ Organic Synthesis Exploration Tool is a program
for the retrosynthetic analysis of target molecules. It is free software
distributed under the GNU General Public License. ]
SynGen - A program for automatic synthesis generation which focuses on the shortest, most economical routes. Uses a generalized model of organic reactions and functionality to simplify the problem space. Macintosh beta version available for download.
Meta Description: [ The SynGen program for efficient generation of organic synthetic routes. ]
Systematichem - Computational organic chemistry software for retrosynthesis and synthesis development.
TORVS Research Team - Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
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