Macs in Chemistry

Insanely Great Science

ChemInformatics scripts Updated

In the Applescript section there are a number of Applescripts that I use to generated calculated molecular properties and descriptors. These make use of the cheminformatics tools provided by ChemAxon.

The Chemical Terms Evaluator is designed to evaluate mathematical expressions on molecules. These expressions usually have a chemical meaning formulated in ChemAxon's Chemical Terms Language using built-in chemical and general purpose functions. It is also possible to extend this built-in set of calculations by a user-defined configuration."

I’ve now updated the scripts to show how you can make use of “evaluate” to calculate terms like, heavy atom count and fraction of aromatic atoms in the workflow and plotting physicochemical profiles.
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