Background Cheminformaticians have to routinely process and analyse libraries of small
molecules. Among other things, that includes the standardization of molecules, calculation of …

Background Small molecules are of increasing interest for bioinformatics in areas such as
metabolomics and drug discovery. The recent release of large open access chemistry …

Abstract Background Open Source cheminformatics toolkits such as OpenBabel, the CDK
and the RDKit share the same core functionality but support different sets of file formats and …

Background Contemporary biological research integrates neighboring scientific domains to
answer complex questions in fields such as systems biology and drug discovery. This calls …

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Motivation: The development of chemoinformatics has been hampered by the lack of large,
publicly available, comprehensive repositories of molecules, in particular of small …

Because of the availability of large compound collections on the Web, elementary
cheminformatics tasks such as chemical library browsing, analyzing, filtering, or unifying …

Background Scientists have long been driven by the desire to describe, organize, classify,
and compare objects using taxonomies and/or ontologies. In contrast to biology, geology …

Background There is a need for software applications that provide users with a complete
and extensible toolkit for chemo-and bioinformatics accessible from a single workbench …

Abstract The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique
descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have …