Software Organic Chemistry

Computers

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• - An open source project to create an IUPAC nomenclature parser.
  
• - This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
  
• - Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
  
• - Computational organic chemistry software for retrosynthesis and synthesis development.
  
• - 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.
  
• - Program for the prediction of the mechanism and products of an organic reaction given the starting materials and conditions. Available for Mac, UNIX (SGI/IRIX, IBM/AIX), VAX/VMS, and an applet demo version. Also on this site, software for molecular mechan
  
• - Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
  
• - A program based on a mathematical representation of organic synthesis that generates all products of a synthesis on an input of organic compounds.
  
• - Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
  
• - 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.
  
• - 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.
  
• - Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
  
• - Program for the non-interactive (i.e. without user intervention) discovery of synthetic routes. Information and examples about its inner workings.
  
• - 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.