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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
SMSD is a Java based software library for calculating MCS.
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).
BinBase is a software for the automatic analysis of Massspec data from
BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs.
All code and documentation has been moved to the google code site of this project:
https://code.google.com/p/binbase/
And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org
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iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain.
The development has been MOVED TO https://github.com/binfalse/iso2l
Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
A plugin for the Eclipse IDE implementing NumericalChameleon: a powerful numerical convertor, supporting more than 2300 units in 78 categories (physics, radixes, exchange rates, unicode, etc). Fully integrated in the Eclipse IDE (refactoring, copy/paste)
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