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

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

Background There are two line notations of chemical structures that have established
themselves in the field: the SMILES string and the InChI string. The InChI aims to provide a …

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

Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard
has become the international, worldwide standard for defined chemical structures. This …

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

In the last ten years, public online databases have rapidly become trusted valuable
resources upon which researchers rely for their chemical structures and data for use in …

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 …

The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been
tested on large databases around the world, and has proved itself to be an essential tool in …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public chemical database that
serves scientific communities as well as the general public. This database collects chemical …