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Version: 13.0.1 on Linux

Hello, I am curious about the Chemistry` context in Mathematica. I noticed some new things; however, there doesn't seem to be documentation on them. I wonder if anyone here has tried some of these things, or if there is a resource somewhere.

Needs["Chemistry`"]
Chemistry`MoleculeDissimilarity
Chemistry`TemplateReaction

Thanks,

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    $\begingroup$ I think these will be added in 13.1. You can follow the development in Language Design series of Live CEOing: Ep. 584, Ep. 579, Ep. 576, Ep. 521 ... $\endgroup$
    – Domen
    May 9, 2022 at 15:38

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The "Chemistry`" context contains mostly internal functions used by the built-in System Chemistry functionality. These functions are undocumented and may change from version to version.

A new and documented context has been created for extra chemistry functions - from minor utilities that don't quite belong in the System context to prototype functions that may some day become part of the language. The ChemistryFunctions paclet is now available from the Wolfram Language Paclet Repository.

To install the paclet use

PacletInstall["WolframChemistry/ChemistryFunctions"]

To load the paclet in a kernel session use

Needs["WolframChemistry`ChemistryFunctions`"]

Doing this will make all of the functions in the paclet available.

Some of the interesting functions include StereoisomersQ, MoleculeManipulate3D, AtomSelector, and EmpiricalFormula. New functionality will be added regularly.

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  • $\begingroup$ (+1) Does Wolfram U offer any courses dedicated to chemistry using Mathematica? $\endgroup$ Jul 12, 2023 at 21:17

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