Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria, info@CompChemCons.com
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 www.molinspiration.com
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.
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The JME Editor |
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Reporting on breakdown into Hoy groups |