Unilever (United Kingdom)

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier

A novel technique for similarity searching is introduced. Molecules are represented by atom environments, which are fed into an information-gain-based feature selection. A naïve...

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

A revision to Chemical Markup Language (CML) is presented as a XML Schema compliant form, modularized into nonchemical and chemical components. STMML contains generic concepts f...

Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions

A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML. These can be combined to support most of the strategies for the formal repr...

The semantics of Chemical Markup Language (CML): dictionaries and conventions