Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria,

The Molecule sketcher in the Hoy Solubility Parameter Application

Remark that the molecule sketcher (Java Molecular Editor - JME) is not a formal part of the application.

The JME has been developed by Peter Ertl (at that time at Novartis Crop Protection, now at Novartis Pharma), and donated to the scientific community.

More information about the JME, is available at

The molecule editor allows you to sketch a molecule (not a polymer) and transfer the molecular data to the main application. An attempt is then made to break down the molecule into Hoy fragments. If some atoms or groups in the molecule cannot be assigned to a Hoy group, this is reported.
The user can then still make changes/additions to the set of Hoy groups representing the molecule, and then perform a Hoy solubility parameter calculation.

JME by Peter Ertl, Novartis Pharma
The JME Editor
Reporting on breakdown into Hoy groups Reporting on breakdown into Hoy groups

Jos Aerts, Computer Chemistry Consultancy,August 2002