Pipelining ChemAxon

presentation · 12 years ago
by Szilárd Dóránt, et al (ChemAxon)
Pipeline Pilot

This presentation gives a thorough overview about the component collection that allows you to get access to all ChemAxon tools from Pipeline Pilot. In the introduction part the basic quick facts are provided about the collection.

The major part of the presentation shows the development of the pipeline functionalities within ChemAxon that starts with the description of the available features. Among the most important functionalities the Standardizer, the Reactor, the Marvin applets, the MCS based clustering, the microspecies distribution, the IUPAC name and molecule converter or the burden eigenvalue descriptor are worth to mention. However the presentation puts the focus on the 2008 improvements, on the changes that happened in the versions from 1.2 to 1.4. The features that are emphasized in the presentation are as follows:

  • Chemical Terms Calculator
  • Canonicalization with Standardizer
  • IUPAC naming components
  • Changes in Reactor
  • Clustering with LibMCS
  • JChem Base insert
  • JChem Database search
  • Improved error reporting

On the closing slides of the presentation the planned components are discussed. 2008 Accelrys European User Group Meeting · 9-12 December 2008.