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David Koes edited paragraph_Toolkits_The_Biochemical_Algorithms__.tex
about 8 years ago
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The Chemistry Development Kit (CDK) \cite{Steinbeck_2006} is a cheminformatics toolkit written in Java. Its capabilities include support for reading and writing a variety of chemical formats, descriptor and fingerprint calculation, force field calculations, substructure search, and structure generation.
The utilities checkmol and matchmol \cite{Haider_2010} decompose and compare functional groups of input molecules.
Chem$^f$ \cite{H_ck_2012} is a minimal cheminformatics toolkit written in the functional language Scala.
ChemmineR \cite{Cao_2008} is a cheminformatics package for the R statistical programming languages that is built using OpenBabel. Its capabilities include property calculations, similarity search, and classification and clusters of compounds.