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 …

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

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

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 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 …

Workflow technology is being increasingly applied in discovery information to organize and
analyze data. SciTegic's Pipeline Pilot is a chemically intelligent implementation of a …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

Here, we present MolBook UNIPI, freely available and user-friendly software specifically
designed for medicinal chemists as a powerful tool for the easy management of virtual …

The Blue Obelisk Movement (http://www. blueobelisk. org/) is the name used by a diverse
Internet group promoting reusable chemistry via open source software development …