Structure based predictions - new Plugins

presentation · 13 years ago
by József Szegezdi, Zsolt Mohácsi (ChemAxon)
Calculator Plugins (logP logD pKa etc...)
This presentation demonstrates the new calculator plugins developed during the last year: - tautomer, resonant structure, and stereoisomer generation, - conformer generation, molecular dynamics, - molecular surface area and geometrical property calculations. We also present some new features to make working with calculator plugins easier. Using MarvinSpace to display plugin results will be introduced and an example illustrating how simple is to include this feature in your application will be also presented.