MolecularGraph.jl Files

MolecularGraph v0.19.0

Diff since v0.18.0

There may be many breaking changes. See updated tutorials for details.

• All imports and exports are aggregated to the package entrypoint file (src/MolecularGraph.jl).
• Removed unnecessarily exposed APIs, that are internally used or have too general name (e.g. metadata) to avoid confliction.
• RDKitMinimalLib.jl has been added as a direct dependency.
• smiles(mol) generates SMILES from MolGraph (#67)
• RDKit fingerprints (Morgan, RDKit, etc.) (#72)
• Geometry features in molecular drawing and stereochemistry are now based on GeometryBasics.jl
• Color features in molecular drawings are now based on Colors.jl
• Color options in drawsvg and drawpng accepts rgb(), hex color codes and any other parsable representations in Colors.jl
• Improved serialization and deserialization
• Safer JSON deserialization
• RDKit CommonChem format reader/writer
• MolGraph(json::String) now automatically detect element types and JSON formats.
• Stereochemistry
• Fixed wrong stereocenter recognition in SMILES
• Fixed wrong stereobond recognition in <8-membered rings
• Fixed Makie errors in 3D drawing (#112)
• Axis visibility setting seems to be removed from MakieCore, but now we can set up LScene with show_axis=false options or apply hidedecorations! to Axis when we use (See tutorials for example usage)