Custom Calculators in ChemAxon Tools and KNIME

presentation · 9 years ago
by Bob Marmon (Evotec)
Calculator Plugins (logP logD pKa etc...)

Over the years, Evotec has built up a library of custom calculators. With the new Services interface built in to Marvin, we are now easily able to integrate these across our own applications as well as ChemAxon’s. With their additional development into KNIME nodes, we have made a good step to “write once, deploy everywhere” for our calculators and have enhanced what the chemists can do for themselves on their desktops (without the need to ask for help!). This talk will go through the development process for integration our calculator algorithms into Marvin and KNIME and how our scientists are using them to enhance their project work. We will also (try and) give a live demo of building and deploying a new calculator into Marvin and KNIME – if the services are working in Instant JChem, we will also show that.

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