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The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.
The main home page of the CDK is now at: http://cdk.github.io
**19-OCT-2017 PROJECT MOVED TO GITHUB**
OpSim is an open source ChemicalEngineering Process Simulator with a user friendly drag-and-drop graphical user interface (GUI) and an underlying high performance simulation engine.
Stochastic parameter sensitivity analysis for chemical networks
SPSens is a complete software package written in C that estimates parameter sensitivities for stochastic models of chemical and biochemical reaction networks using Monte Carlo (MC) stochastic simulations. It is possible to estimate sensitivities with respect to system parameters using the following algorithms: finite difference methods (crude monte carlo, common reaction path, coupled finite differences); likelihood ratio methods; and regularized pathwise derivatives.
Additionally the...
Fast search using a standard SQL on Oracle or PostgreSQL database. The package includes the database creator, loader and web application. It supports SMILES and SMARTS substructure searches, similarity search, stereochemistry.
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ORE-CHEM is an open source implementation of software for managing online chemical repositories and services using the Object Reuse and Exchange specification. For more information on ORE, see http://www.openarchives.org/ore/.
ICED (Inline Chemical Equations Drawer) is the implementation of the web based chemical markup language, which can be used as a part of HTML layout. Its purpose is the visualization of chemical structural formulas, equations and other chemical info.
GLARE is a library and a software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
The OptControlCentre (OCC) is an user-friendly software package for the optimization of dynamic systems in energy and chemicalengineering. Optimization methods include SQP methods as well as a stochastic approach using Simulated Annealing.