Working on stereochemistry

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

MIT License

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Closed mojaie closed 4 years ago

mojaie commented 4 years ago

I'm working on stereochemistry feature and for next release.

I did some restructuring of the library that will break compatibility with earlier version.
Some functions are renamed (e.g. makehydrogensexplicit -> addhydrogens).
Submodules are renamed (e.g. MolecularGraph.MolecularGraphModel -> MolecularGraph.Graph)

I will update notebook tutorials to apply these changes.

mojaie commented 4 years ago

v0.5.0 released a9971ba32170c690e68fdc60c62c0aa2e2d85c87