Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

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

Background PubChem is an open repository for small molecules and their experimental
biological activity. PubChem integrates and provides search, retrieval, visualization …

ChemDB is a chemical database containing nearly 5M commercially available small
molecules, important for use as synthetic building blocks, probes in systems biology and as …

Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …

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

Background Scripting languages such as Python are ideally suited to common programming
tasks in cheminformatics such as data analysis and parsing information from files. However …

We present OSIRIS, an entirely in-house developed drug discovery informatics system. Its
components cover all information handling aspects from compound synthesis via biological …

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

Abstract Background The Avogadro project has developed an advanced molecule editor
and visualizer designed for cross-platform use in computational chemistry, molecular …