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mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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Notes on upgrading to version 0.14.0 #89

Closed mojaie closed 1 year ago

mojaie commented 1 year ago

Pluto notebooks for the next version is available https://github.com/mojaie/MolecularGraph.jl_notebook

mojaie commented 1 year ago

Updates with many breaking changes, including re-designing of molecular graph model, has been merged to master branch, and the next version 0.14.0 would be released soon. As the update have many breaking changes in API, please read the tutorial and consider whether you can apply the update immediately.

Since my first priority is to apply it to my own project workflow, the following features are currently low priority and still have not been tested very well (Of course, contributions to these features are very welcome).

I apologize for the incompatibility of many APIs, as the update required more fundamental improvements than expected. I believe the new molecule model based on Graphs.jl has potentially better performance and versatility to be applied to various molecular mining tasks.