Computer software for computer-assisted organic synthesis (CAOS) is used in organic chemistry and computational chemistry to facilitate the tasks of designing and predicting chemical reactions. The CAOS problem reduces to identifying a series of chemical reactions which can, from starting materials, produce a desired target molecule. CAOS algorithms typically use two databases: a first one of known chemical reactions and a second one of known starting materials (i.e., typically molecules available commercially). Desirable synthetic plans cost less, have high yield, and avoid using hazardous reactions and intermediates. Typically cast as a planning problem, significant progress has been made in CAOS.
Practical organic chemistry, we have extended the scope of the work so that it covers most of the needs of students working for an Honours or Special Degree. Crime scene sketch software free for mac. To meet the needs of the advanced students, preparations have now been included to illustrate, for example, reduction by lithium aluminium hydride and by the Meerwein-Ponndorf. Office 2016 professional x64. Here is a list of best free Chemistry Simulation Software for Windows. These free Chemistry simulation software let you learn the molecular models of different compounds. You can also learn how chemical reactions take place. The 3D molecular structures of different chemical compounds help to learn concepts of Chemistry easily.
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- Spaya - Retrosynthesis planning tool freely accessible provided by Iktos
- WODCA – no trial version; proprietary software[1]
- Organic Synthesis Exploration Tool (OSET) – open-source software, abandoned[2]
- CHIRON – no trial version; proprietary software[3]
- SynGen – demo version; proprietary software; a unique program for automatic organic synthesis generation; focusses on generating the shortest, lowest cost synthetic routes for a given target organic compound, and is thus a useful tool for synthesis planning
- LHASA – demo available but not linked (?); proprietary software
- SYLVIA – demo version; proprietary software; rapidly evaluates the ease of synthesis of organic compounds; can prioritize thousands of structures (e.g., generated by de novo design experiments or retrieved from large virtual compound libraries) according to their synthetic complexity[4]
- ChemPlanner (formerly ARChem – Route Designer) - is an expert system to help chemists design viable synthetic routes for their target molecules; the knowledge base of reaction rules is algorithmically derived from reaction databases, and commercially available starting materials are used as termination points for the retrosynthetic search
- ICSynth – a computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule, and a multistep interactive synthesis tree; at its core is an algorithmic chemical knowledge base of transform libraries that are automatically generated from reaction databases.[5]
See also[edit]
- Computational chemical methods in solid state physics, with periodic boundary conditions
References[edit]
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- ^WODCA
- ^OSET
- ^'CHIRON'. Archived from the original on 2015-04-16. Retrieved 2013-02-18.
- ^SYLVIA
- ^'ICSynth'. Archived from the original on 2017-12-08. Retrieved 2015-03-03.
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