KNIME-CDK: Workflow-driven cheminformatics.

ABSTRACT:

Background

Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis. For this purpose, scientific workflow platforms such as the Konstanz Information Miner can be used if provided with the right plug-in. A workflow-based cheminformatics tool provides the advantage of ease-of-use and interoperability between complementary cheminformatics packages within the same framework, hence facilitating the analysis process.

Results

KNIME-CDK comprises functions for molecule conversion to/from common formats, generation of signatures, fingerprints, and molecular properties. It is based on the C

SUBMITTER: Beisken S 

PROVIDER: S-EPMC3765822 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature