Software which is specific for Organic Chemistry. This includes:
Synthesis design.
Reaction prediction and mechanisms.
Organic nomenclature.
...
This page was last updated on October 7th, 2008
This page was last updated on October 7th, 2008
Software (from Organic)
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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.
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.
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.
Afferent
Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
Organic Synthesis Exploration Tool
Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
SYNCHEM
Program for the non-interactive (i.e. without user intervention) discovery of synthetic routes. Information and examples about its inner workings.
TORVS Research Team
Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
CAMEO
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
CMBI: LHASA
Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
Building the Shortest Synthesis Route
This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
ChemNomParse Project
An open source project to create an IUPAC nomenclature parser.
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.
Systematichem
Computational organic chemistry software for retrosynthesis and synthesis development.
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.
A program based on a mathematical representation of organic synthesis that generates all products of a synthesis on an input of organic compounds.
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.
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.
Tools for tracking the information associated with combinatorial libraries and parallel medicinal chemistry syntheses.
Free software for computer-assisted organic synthesis, intended mainly for use in education. Applet-based. Source code available.
Program for the non-interactive (i.e. without user intervention) discovery of synthetic routes. Information and examples about its inner workings.
Software for reaction prediction, synthesis design, classification of organic reactions, chemical information, calculation of 3D coordinates, and calculation of physicochemical parameters.
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
Detailed description about the inner workings of LHASA from the Centre for Molecular and Biomolecular Informatics.
This article, published in CHEMTECH in 1998, is a nice introduction to the field of Computer-Assisted Organic Synthesis.
An open source project to create an IUPAC nomenclature parser.
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.
Computational organic chemistry software for retrosynthesis and synthesis development.
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.
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