David Koes edited paragraph_Toolkits_The_Biochemical_Algorithms__.tex  about 8 years ago

Commit id: b0b00895fe2793efdd1e88ccb2b36f64c422520d

deletions | additions      

       

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.